GENERAL INFO

Title: 000078806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49855
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: -503.560030146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6486 -0.0426 -1.5826 1.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1978 -67.7316 -74.8654 -0.6457 -1.8572 -0.0696

JOB |

Energies

Energy Value Units
SCF Done: -503.559983819 Eh
Zero-point correction 0.254156 Eh
Thermal correction to Energy 0.268617 Eh
Thermal correction to Enthalpy 0.269561 Eh
Thermal correction to Gibbs Free Energy 0.211862 Eh
Sum of electronic and zero-point Energies -503.305828 Eh
Sum of electronic and thermal Energies -503.291367 Eh
Sum of electronic and thermal Enthalpies -503.290423 Eh
Sum of electronic and thermal Free Energies -503.348122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6235 -0.0796 -1.5913 1.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1813 -67.7496 -74.9041 -0.5817 1.7068 -0.4448

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