GENERAL INFO

Title: 000170412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102428
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: -616.503794006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5690 -1.5416 -0.5277 2.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7091 -76.4815 -85.4020 2.4960 -2.9382 -2.4390

JOB |

Energies

Energy Value Units
SCF Done: -616.503804260 Eh
Zero-point correction 0.253090 Eh
Thermal correction to Energy 0.266153 Eh
Thermal correction to Enthalpy 0.267097 Eh
Thermal correction to Gibbs Free Energy 0.213386 Eh
Sum of electronic and zero-point Energies -616.250715 Eh
Sum of electronic and thermal Energies -616.237651 Eh
Sum of electronic and thermal Enthalpies -616.236707 Eh
Sum of electronic and thermal Free Energies -616.290419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5645 -1.5566 -0.4960 2.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1522 -76.5601 -85.4023 2.2804 -3.0343 -2.5430

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