GENERAL INFO

Title: 000297735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O
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: -812.563445060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2082 0.2393 2.6986 4.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2662 -118.6322 -119.7832 4.2117 15.0117 3.9299

JOB |

Energies

Energy Value Units
SCF Done: -812.563447452 Eh
Zero-point correction 0.381892 Eh
Thermal correction to Energy 0.398906 Eh
Thermal correction to Enthalpy 0.399850 Eh
Thermal correction to Gibbs Free Energy 0.336411 Eh
Sum of electronic and zero-point Energies -812.181556 Eh
Sum of electronic and thermal Energies -812.164542 Eh
Sum of electronic and thermal Enthalpies -812.163598 Eh
Sum of electronic and thermal Free Energies -812.227036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1932 2.4458 -1.2059 4.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3440 -116.4128 -122.1845 -15.4321 4.1627 1.7229

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