GENERAL INFO

Title: 000141584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20
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: -430.531500462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 -0.0442 0.0911 0.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9454 -69.4499 -70.6221 0.0628 1.3454 -0.2172

JOB |

Energies

Energy Value Units
SCF Done: -430.531480607 Eh
Zero-point correction 0.283017 Eh
Thermal correction to Energy 0.295387 Eh
Thermal correction to Enthalpy 0.296332 Eh
Thermal correction to Gibbs Free Energy 0.245327 Eh
Sum of electronic and zero-point Energies -430.248464 Eh
Sum of electronic and thermal Energies -430.236093 Eh
Sum of electronic and thermal Enthalpies -430.235149 Eh
Sum of electronic and thermal Free Energies -430.286153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0126 -0.0459 -0.0903 0.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8697 -69.4414 -70.7118 -0.0326 1.3239 0.2035

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