GENERAL INFO

Title: 000091849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 2
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: -616.521523998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1949 0.5453 1.5222 2.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5389 -78.2906 -88.5740 -1.7491 -4.1669 -3.6016

JOB |

Energies

Energy Value Units
SCF Done: -616.521516855 Eh
Zero-point correction 0.250670 Eh
Thermal correction to Energy 0.264607 Eh
Thermal correction to Enthalpy 0.265551 Eh
Thermal correction to Gibbs Free Energy 0.207461 Eh
Sum of electronic and zero-point Energies -616.270847 Eh
Sum of electronic and thermal Energies -616.256910 Eh
Sum of electronic and thermal Enthalpies -616.255966 Eh
Sum of electronic and thermal Free Energies -616.314056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1732 0.4748 -1.5622 2.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9999 -77.9796 -89.0552 1.4066 -3.8225 3.1159

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