GENERAL INFO

Title: 000034732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26955
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: -503.537528320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4875 0.7167 1.0765 1.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8856 -75.7579 -68.8660 0.9623 2.4272 2.2939

JOB |

Energies

Energy Value Units
SCF Done: -503.537522544 Eh
Zero-point correction 0.253889 Eh
Thermal correction to Energy 0.267396 Eh
Thermal correction to Enthalpy 0.268340 Eh
Thermal correction to Gibbs Free Energy 0.215801 Eh
Sum of electronic and zero-point Energies -503.283633 Eh
Sum of electronic and thermal Energies -503.270126 Eh
Sum of electronic and thermal Enthalpies -503.269182 Eh
Sum of electronic and thermal Free Energies -503.321722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4671 0.7159 -1.0861 1.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9617 -75.7671 -68.7998 -1.0819 2.4825 -2.2837

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