GENERAL INFO

Title: 000068252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40556
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: -616.527896497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2723 -0.2559 1.6020 1.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0586 -76.0613 -91.8018 -1.1831 5.3454 -3.4031

JOB |

Energies

Energy Value Units
SCF Done: -616.527914446 Eh
Zero-point correction 0.248351 Eh
Thermal correction to Energy 0.263189 Eh
Thermal correction to Enthalpy 0.264134 Eh
Thermal correction to Gibbs Free Energy 0.205111 Eh
Sum of electronic and zero-point Energies -616.279564 Eh
Sum of electronic and thermal Energies -616.264725 Eh
Sum of electronic and thermal Enthalpies -616.263781 Eh
Sum of electronic and thermal Free Energies -616.322803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3098 -0.2885 -1.5897 1.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3013 -75.6747 -91.7996 1.4802 5.2167 3.3008

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