GENERAL INFO

Title: carbetamide_CONF81_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370176
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: -802.422072965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0646 -1.5604 -7.5658 8.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3457 -92.3730 -100.6718 -2.0138 -10.4237 0.6156

JOB |

Energies

Energy Value Units
SCF Done: -802.422072966 Eh
Zero-point correction 0.271226 Eh
Thermal correction to Energy 0.288312 Eh
Thermal correction to Enthalpy 0.289256 Eh
Thermal correction to Gibbs Free Energy 0.223166 Eh
Sum of electronic and zero-point Energies -802.150847 Eh
Sum of electronic and thermal Energies -802.133761 Eh
Sum of electronic and thermal Enthalpies -802.132817 Eh
Sum of electronic and thermal Free Energies -802.198907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0646 -1.5604 -7.5658 8.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3457 -92.3730 -100.6718 -2.0138 -10.4237 0.6156

JOB |

Energies

Energy Value Units
SCF Done: -802.422072965 Eh

Energy Value Units
HF -802.422073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0646 -1.5604 -7.5658 8.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3457 -92.3730 -100.6718 -2.0138 -10.4237 0.6156

JOB |

Energies

Energy Value Units
SCF Done: -802.422072965 Eh

Energy Value Units
HF -802.422073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0646 -1.5604 -7.5658 8.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3457 -92.3730 -100.6718 -2.0138 -10.4237 0.6156

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -802.476097840 Eh

Energy Value Units
HF -802.4760978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9917 -1.6088 -7.5862 8.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4697 -92.1243 -100.4375 -1.9069 -10.4568 0.6426

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