GENERAL INFO

Title: carbetamide_CONF65_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370186
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: -802.399770927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0045 3.7218 -2.2205 4.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8907 -99.3395 -101.1510 7.4174 -1.4229 -2.1478

JOB |

Energies

Energy Value Units
SCF Done: -802.399770927 Eh
Zero-point correction 0.271636 Eh
Thermal correction to Energy 0.288863 Eh
Thermal correction to Enthalpy 0.289807 Eh
Thermal correction to Gibbs Free Energy 0.223131 Eh
Sum of electronic and zero-point Energies -802.128135 Eh
Sum of electronic and thermal Energies -802.110908 Eh
Sum of electronic and thermal Enthalpies -802.109964 Eh
Sum of electronic and thermal Free Energies -802.176640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0045 3.7218 -2.2205 4.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8906 -99.3395 -101.1510 7.4174 -1.4229 -2.1478

JOB |

Energies

Energy Value Units
SCF Done: -802.399770927 Eh

Energy Value Units
HF -802.3997709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0045 3.7218 -2.2205 4.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8907 -99.3395 -101.1510 7.4174 -1.4229 -2.1478

JOB |

Energies

Energy Value Units
SCF Done: -802.399770927 Eh

Energy Value Units
HF -802.3997709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0045 3.7218 -2.2205 4.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8907 -99.3395 -101.1510 7.4174 -1.4229 -2.1478

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -802.454696457 Eh

Energy Value Units
HF -802.4546965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9397 3.6878 -2.2101 4.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8869 -99.2664 -100.8784 7.4278 -1.3946 -1.9856

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