GENERAL INFO

Title: carbetamide_CONF79_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370177
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16N2O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -802.422074941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0690 -1.3560 -7.6009 8.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4429 -93.3594 -99.4154 -2.2481 -10.6630 -0.1815

JOB |

Energies

Energy Value Units
SCF Done: -802.422074941 Eh
Zero-point correction 0.271342 Eh
Thermal correction to Energy 0.287490 Eh
Thermal correction to Enthalpy 0.288434 Eh
Thermal correction to Gibbs Free Energy 0.225695 Eh
Sum of electronic and zero-point Energies -802.150733 Eh
Sum of electronic and thermal Energies -802.134585 Eh
Sum of electronic and thermal Enthalpies -802.133641 Eh
Sum of electronic and thermal Free Energies -802.196380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0690 -1.3560 -7.6009 8.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4429 -93.3594 -99.4154 -2.2481 -10.6630 -0.1815

JOB |

Energies

Energy Value Units
SCF Done: -802.422074941 Eh

Energy Value Units
HF -802.4220749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0690 -1.3560 -7.6009 8.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4429 -93.3594 -99.4154 -2.2481 -10.6630 -0.1815

JOB |

Energies

Energy Value Units
SCF Done: -802.422074941 Eh

Energy Value Units
HF -802.4220749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0690 -1.3560 -7.6009 8.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4429 -93.3594 -99.4154 -2.2481 -10.6630 -0.1815

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -802.476098019 Eh

Energy Value Units
HF -802.476098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9961 -1.4007 -7.6247 8.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5651 -93.0816 -99.2185 -2.1360 -10.6829 -0.1305

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