GENERAL INFO

Title: 000079594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51237
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: -616.522048629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7192 0.1145 1.5799 1.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4822 -82.8354 -86.7800 0.2715 1.8450 4.8232

JOB |

Energies

Energy Value Units
SCF Done: -616.522069223 Eh
Zero-point correction 0.250942 Eh
Thermal correction to Energy 0.265333 Eh
Thermal correction to Enthalpy 0.266277 Eh
Thermal correction to Gibbs Free Energy 0.209523 Eh
Sum of electronic and zero-point Energies -616.271127 Eh
Sum of electronic and thermal Energies -616.256736 Eh
Sum of electronic and thermal Enthalpies -616.255792 Eh
Sum of electronic and thermal Free Energies -616.312546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6958 -0.0156 -1.5942 1.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6299 -83.4627 -86.2705 -0.5421 1.7200 -5.1121

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