GENERAL INFO

Title: 000239595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -887.664196053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5474 -2.0414 -2.8996 4.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1150 -119.0477 -125.1720 13.8055 -4.4104 -1.7649

JOB |

Energies

Energy Value Units
SCF Done: -887.664217054 Eh
Zero-point correction 0.383484 Eh
Thermal correction to Energy 0.402421 Eh
Thermal correction to Enthalpy 0.403365 Eh
Thermal correction to Gibbs Free Energy 0.337844 Eh
Sum of electronic and zero-point Energies -887.280733 Eh
Sum of electronic and thermal Energies -887.261796 Eh
Sum of electronic and thermal Enthalpies -887.260852 Eh
Sum of electronic and thermal Free Energies -887.326373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5574 2.0446 2.8886 4.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9184 -119.3534 -125.3959 -14.3520 4.9719 -1.7779

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