GENERAL INFO

Title: Xylylcarb_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387716
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H13NO2
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: -594.309988931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5139 1.8456 -1.2317 2.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1775 -74.1744 -82.4713 -5.3538 4.7572 2.1104

JOB |

Energies

Energy Value Units
SCF Done: -594.309988931 Eh
Zero-point correction 0.214103 Eh
Thermal correction to Energy 0.227721 Eh
Thermal correction to Enthalpy 0.228665 Eh
Thermal correction to Gibbs Free Energy 0.172632 Eh
Sum of electronic and zero-point Energies -594.095886 Eh
Sum of electronic and thermal Energies -594.082268 Eh
Sum of electronic and thermal Enthalpies -594.081324 Eh
Sum of electronic and thermal Free Energies -594.137357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5139 1.8456 -1.2317 2.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1775 -74.1744 -82.4713 -5.3538 4.7572 2.1104

JOB |

Energies

Energy Value Units
SCF Done: -594.309988931 Eh

Energy Value Units
HF -594.3099889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5139 1.8456 -1.2317 2.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1775 -74.1744 -82.4713 -5.3538 4.7572 2.1104

JOB |

Energies

Energy Value Units
SCF Done: -594.309988931 Eh

Energy Value Units
HF -594.3099889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5139 1.8456 -1.2317 2.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1775 -74.1744 -82.4713 -5.3538 4.7572 2.1104

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -594.352081617 Eh

Energy Value Units
HF -594.3520816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5253 1.8578 -1.2548 2.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7552 -74.2377 -82.0508 -5.3204 4.7943 2.0026

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