GENERAL INFO

Title: 000097713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62519
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: -616.523600998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6447 0.5339 -1.4796 1.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1168 -81.3436 -85.0300 0.3451 -1.9303 1.6662

JOB |

Energies

Energy Value Units
SCF Done: -616.523582738 Eh
Zero-point correction 0.251083 Eh
Thermal correction to Energy 0.265832 Eh
Thermal correction to Enthalpy 0.266777 Eh
Thermal correction to Gibbs Free Energy 0.207481 Eh
Sum of electronic and zero-point Energies -616.272499 Eh
Sum of electronic and thermal Energies -616.257750 Eh
Sum of electronic and thermal Enthalpies -616.256806 Eh
Sum of electronic and thermal Free Energies -616.316101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5913 -0.5143 -1.5085 1.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6481 -81.2520 -84.6971 -0.1490 2.1978 -1.6490

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