GENERAL INFO

Title: 000112494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88041
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: -619.858060559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9078 1.5603 -0.1023 3.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5927 -89.6587 -92.9359 12.0801 -2.0328 2.2239

JOB |

Energies

Energy Value Units
SCF Done: -619.858035565 Eh
Zero-point correction 0.300517 Eh
Thermal correction to Energy 0.317048 Eh
Thermal correction to Enthalpy 0.317993 Eh
Thermal correction to Gibbs Free Energy 0.255817 Eh
Sum of electronic and zero-point Energies -619.557518 Eh
Sum of electronic and thermal Energies -619.540987 Eh
Sum of electronic and thermal Enthalpies -619.540043 Eh
Sum of electronic and thermal Free Energies -619.602219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8630 1.6371 -0.1574 3.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0856 -89.7922 -93.0991 12.2092 -2.4095 2.0347

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