GENERAL INFO

Title: 000085568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 1
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: -466.435324459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1524 -2.0939 0.5725 2.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9188 -74.7163 -67.1344 0.7986 0.9685 0.6963

JOB |

Energies

Energy Value Units
SCF Done: -466.435255201 Eh
Zero-point correction 0.257590 Eh
Thermal correction to Energy 0.270185 Eh
Thermal correction to Enthalpy 0.271129 Eh
Thermal correction to Gibbs Free Energy 0.219902 Eh
Sum of electronic and zero-point Energies -466.177666 Eh
Sum of electronic and thermal Energies -466.165070 Eh
Sum of electronic and thermal Enthalpies -466.164126 Eh
Sum of electronic and thermal Free Energies -466.215353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1583 -2.0240 -0.7759 2.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7735 -74.5860 -67.4020 -0.8247 0.9079 -1.5000

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