GENERAL INFO

Title: 000023195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -503.531352134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7968 0.2221 0.6616 1.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1116 -75.7429 -68.4226 -4.6949 -0.1073 1.8470

JOB |

Energies

Energy Value Units
SCF Done: -503.531370916 Eh
Zero-point correction 0.255624 Eh
Thermal correction to Energy 0.268869 Eh
Thermal correction to Enthalpy 0.269813 Eh
Thermal correction to Gibbs Free Energy 0.216410 Eh
Sum of electronic and zero-point Energies -503.275747 Eh
Sum of electronic and thermal Energies -503.262502 Eh
Sum of electronic and thermal Enthalpies -503.261558 Eh
Sum of electronic and thermal Free Energies -503.314961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7712 0.2613 0.6775 1.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1805 -75.4697 -68.6622 -4.7454 -0.1043 2.3211

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