GENERAL INFO

Title: 000034731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26959
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: -503.540326973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5692 1.9723 -2.5942 3.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7407 -65.4753 -71.7943 1.3427 0.6541 -0.4135

JOB |

Energies

Energy Value Units
SCF Done: -503.540340525 Eh
Zero-point correction 0.253548 Eh
Thermal correction to Energy 0.266806 Eh
Thermal correction to Enthalpy 0.267751 Eh
Thermal correction to Gibbs Free Energy 0.216401 Eh
Sum of electronic and zero-point Energies -503.286792 Eh
Sum of electronic and thermal Energies -503.273534 Eh
Sum of electronic and thermal Enthalpies -503.272590 Eh
Sum of electronic and thermal Free Energies -503.323939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5524 -1.6642 -2.8051 3.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7062 -65.7044 -71.6671 1.4470 -0.4481 1.1217

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