GENERAL INFO

Title: 000121646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 1
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: -619.833251996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3786 2.1366 -0.0657 3.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4706 -88.2247 -90.0038 12.1244 1.5703 -0.6834

JOB |

Energies

Energy Value Units
SCF Done: -619.833267997 Eh
Zero-point correction 0.305168 Eh
Thermal correction to Energy 0.319192 Eh
Thermal correction to Enthalpy 0.320136 Eh
Thermal correction to Gibbs Free Energy 0.261897 Eh
Sum of electronic and zero-point Energies -619.528100 Eh
Sum of electronic and thermal Energies -619.514076 Eh
Sum of electronic and thermal Enthalpies -619.513132 Eh
Sum of electronic and thermal Free Energies -619.571371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3491 -2.1701 0.0382 3.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1065 -88.5679 -90.0803 12.3453 -2.1482 0.6725

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