GENERAL INFO

Title: 3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114325
Program: Gaussian 16 AM64L-G16RevA.03
Author: Li, Yingzi
Formula: C24H35NO3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1216.23643420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9030 -2.8846 -1.4260 3.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1220 -148.5013 -176.9090 -0.7893 8.2227 6.2329

JOB |

Energies

Energy Value Units
SCF Done: -1216.23643420 Eh
Zero-point correction 0.557302 Eh
Thermal correction to Energy 0.585668 Eh
Thermal correction to Enthalpy 0.586612 Eh
Thermal correction to Gibbs Free Energy 0.499456 Eh
Sum of electronic and zero-point Energies -1215.679132 Eh
Sum of electronic and thermal Energies -1215.650766 Eh
Sum of electronic and thermal Enthalpies -1215.649822 Eh
Sum of electronic and thermal Free Energies -1215.736978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9030 -2.8846 -1.4260 3.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1221 -148.5015 -176.9091 -0.7893 8.2227 6.2328

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