GENERAL INFO

Title: 000167728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -966.406665357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0753 -1.4017 1.4738 2.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4545 -121.2935 -133.0534 -8.8842 4.7094 2.9891

JOB |

Energies

Energy Value Units
SCF Done: -966.406632607 Eh
Zero-point correction 0.456282 Eh
Thermal correction to Energy 0.477656 Eh
Thermal correction to Enthalpy 0.478600 Eh
Thermal correction to Gibbs Free Energy 0.408401 Eh
Sum of electronic and zero-point Energies -965.950350 Eh
Sum of electronic and thermal Energies -965.928977 Eh
Sum of electronic and thermal Enthalpies -965.928033 Eh
Sum of electronic and thermal Free Energies -965.998232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0781 1.4291 -1.4451 2.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5662 -121.3951 -132.8704 9.1150 -4.4476 3.1341

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