GENERAL INFO

Title: carbetamide_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370190
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

JOB |

Energies

Energy Value Units
SCF Done: -802.399770934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0049 3.7227 -2.2223 4.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8949 -99.3333 -101.1539 -7.4065 1.4461 -2.1452

JOB |

Energies

Energy Value Units
SCF Done: -802.399770934 Eh
Zero-point correction 0.271635 Eh
Thermal correction to Energy 0.288862 Eh
Thermal correction to Enthalpy 0.289806 Eh
Thermal correction to Gibbs Free Energy 0.223133 Eh
Sum of electronic and zero-point Energies -802.128136 Eh
Sum of electronic and thermal Energies -802.110909 Eh
Sum of electronic and thermal Enthalpies -802.109965 Eh
Sum of electronic and thermal Free Energies -802.176638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0049 3.7227 -2.2223 4.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8948 -99.3333 -101.1539 -7.4065 1.4461 -2.1452

JOB |

Energies

Energy Value Units
SCF Done: -802.399770934 Eh

Energy Value Units
HF -802.3997709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0049 3.7227 -2.2223 4.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8949 -99.3333 -101.1539 -7.4065 1.4461 -2.1452

JOB |

Energies

Energy Value Units
SCF Done: -802.399770934 Eh

Energy Value Units
HF -802.3997709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0049 3.7227 -2.2223 4.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8949 -99.3333 -101.1539 -7.4065 1.4461 -2.1452

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -802.454696169 Eh

Energy Value Units
HF -802.4546962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9402 3.6887 -2.2120 4.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8909 -99.2606 -100.8810 -7.4173 1.4173 -1.9830

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