GENERAL INFO

Title: carbetamide_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370189
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: -802.399630643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6988 -0.3429 -4.1180 4.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4094 -95.9227 -100.7740 -0.0626 5.7572 1.3647

JOB |

Energies

Energy Value Units
SCF Done: -802.399630643 Eh
Zero-point correction 0.271708 Eh
Thermal correction to Energy 0.288922 Eh
Thermal correction to Enthalpy 0.289866 Eh
Thermal correction to Gibbs Free Energy 0.223105 Eh
Sum of electronic and zero-point Energies -802.127923 Eh
Sum of electronic and thermal Energies -802.110709 Eh
Sum of electronic and thermal Enthalpies -802.109765 Eh
Sum of electronic and thermal Free Energies -802.176525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6988 -0.3429 -4.1180 4.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4094 -95.9227 -100.7740 -0.0626 5.7572 1.3647

JOB |

Energies

Energy Value Units
SCF Done: -802.399630643 Eh

Energy Value Units
HF -802.3996306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6988 -0.3429 -4.1180 4.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4094 -95.9227 -100.7740 -0.0626 5.7571 1.3647

JOB |

Energies

Energy Value Units
SCF Done: -802.399630643 Eh

Energy Value Units
HF -802.3996306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6988 -0.3429 -4.1180 4.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4094 -95.9227 -100.7740 -0.0626 5.7571 1.3647

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -802.454963057 Eh

Energy Value Units
HF -802.4549631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6269 -0.3640 -4.0848 4.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4513 -95.7217 -100.5890 -0.1456 5.7685 1.3526

Report data Creative Commons License
This HTML file Creative Commons License