GENERAL INFO

Title: carbetamide_CONF62_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370179
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: -802.421998750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0310 -0.6050 -7.7582 8.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4839 -94.0845 -98.5454 -2.9240 -11.3083 -2.0792

JOB |

Energies

Energy Value Units
SCF Done: -802.421998750 Eh
Zero-point correction 0.271360 Eh
Thermal correction to Energy 0.288401 Eh
Thermal correction to Enthalpy 0.289345 Eh
Thermal correction to Gibbs Free Energy 0.223760 Eh
Sum of electronic and zero-point Energies -802.150638 Eh
Sum of electronic and thermal Energies -802.133597 Eh
Sum of electronic and thermal Enthalpies -802.132653 Eh
Sum of electronic and thermal Free Energies -802.198239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0310 -0.6050 -7.7582 8.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4839 -94.0845 -98.5454 -2.9241 -11.3082 -2.0792

JOB |

Energies

Energy Value Units
SCF Done: -802.421998750 Eh

Energy Value Units
HF -802.4219987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0310 -0.6050 -7.7582 8.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4840 -94.0845 -98.5454 -2.9240 -11.3083 -2.0792

JOB |

Energies

Energy Value Units
SCF Done: -802.421998750 Eh

Energy Value Units
HF -802.4219987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0310 -0.6050 -7.7582 8.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4840 -94.0845 -98.5454 -2.9240 -11.3083 -2.0792

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -802.475985315 Eh

Energy Value Units
HF -802.4759853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9604 -0.6483 -7.7848 8.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5930 -93.7892 -98.3760 -2.7935 -11.3102 -1.9493

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