GENERAL INFO

Title: 000074283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42290
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: -616.504027246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9534 -1.5892 -0.0007 3.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6171 -87.3009 -86.1842 12.8323 0.1086 0.0291

JOB |

Energies

Energy Value Units
SCF Done: -616.504031066 Eh
Zero-point correction 0.250165 Eh
Thermal correction to Energy 0.264213 Eh
Thermal correction to Enthalpy 0.265158 Eh
Thermal correction to Gibbs Free Energy 0.208179 Eh
Sum of electronic and zero-point Energies -616.253866 Eh
Sum of electronic and thermal Energies -616.239818 Eh
Sum of electronic and thermal Enthalpies -616.238874 Eh
Sum of electronic and thermal Free Energies -616.295852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9366 -1.6198 0.0120 3.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7176 -87.5556 -86.1847 12.4305 0.0476 0.0557

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