GENERAL INFO

Title: 000011514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7154
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: -503.554454897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8056 -1.4988 -1.0961 2.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9490 -73.3066 -69.9988 -3.1318 -2.9269 -3.1982

JOB |

Energies

Energy Value Units
SCF Done: -503.554425555 Eh
Zero-point correction 0.254426 Eh
Thermal correction to Energy 0.268667 Eh
Thermal correction to Enthalpy 0.269611 Eh
Thermal correction to Gibbs Free Energy 0.212146 Eh
Sum of electronic and zero-point Energies -503.299999 Eh
Sum of electronic and thermal Energies -503.285758 Eh
Sum of electronic and thermal Enthalpies -503.284814 Eh
Sum of electronic and thermal Free Energies -503.342280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8032 1.5563 1.0151 2.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0415 -73.8627 -69.5202 3.2616 2.9091 -3.0124

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