GENERAL INFO

Title: 000082226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -502.342019349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0825 1.8795 0.1893 1.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5211 -72.8409 -67.8196 -3.8057 -0.1373 -0.6945

JOB |

Energies

Energy Value Units
SCF Done: -502.342017431 Eh
Zero-point correction 0.231411 Eh
Thermal correction to Energy 0.245542 Eh
Thermal correction to Enthalpy 0.246486 Eh
Thermal correction to Gibbs Free Energy 0.189089 Eh
Sum of electronic and zero-point Energies -502.110606 Eh
Sum of electronic and thermal Energies -502.096476 Eh
Sum of electronic and thermal Enthalpies -502.095532 Eh
Sum of electronic and thermal Free Energies -502.152929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0808 1.8892 0.0014 1.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5246 -73.0899 -67.7354 3.9506 0.1053 -0.0032

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