GENERAL INFO

Title: 000092854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 3
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: -962.810615210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4290 -3.5758 1.4074 5.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1029 -130.3014 -133.9921 -10.8921 1.9316 -5.3074

JOB |

Energies

Energy Value Units
SCF Done: -962.810534218 Eh
Zero-point correction 0.387593 Eh
Thermal correction to Energy 0.407547 Eh
Thermal correction to Enthalpy 0.408491 Eh
Thermal correction to Gibbs Free Energy 0.340067 Eh
Sum of electronic and zero-point Energies -962.422941 Eh
Sum of electronic and thermal Energies -962.402988 Eh
Sum of electronic and thermal Enthalpies -962.402043 Eh
Sum of electronic and thermal Free Energies -962.470467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4871 3.4712 1.5215 5.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2875 -130.6199 -133.5870 -11.3713 -3.0523 5.3485

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