GENERAL INFO

Title: 000010447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7586
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: -503.558105655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5281 -1.3143 0.4841 1.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8066 -75.1211 -68.8727 -4.6664 1.3819 1.8149

JOB |

Energies

Energy Value Units
SCF Done: -503.558097099 Eh
Zero-point correction 0.254989 Eh
Thermal correction to Energy 0.269126 Eh
Thermal correction to Enthalpy 0.270070 Eh
Thermal correction to Gibbs Free Energy 0.211803 Eh
Sum of electronic and zero-point Energies -503.303108 Eh
Sum of electronic and thermal Energies -503.288971 Eh
Sum of electronic and thermal Enthalpies -503.288027 Eh
Sum of electronic and thermal Free Energies -503.346294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5237 1.2865 -0.5573 1.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8717 -74.9479 -69.1213 4.6914 -1.6516 2.1959

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