GENERAL INFO

Title: 000139426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18
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: -429.264406465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3046 0.0194 0.0504 0.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4143 -68.8136 -68.3304 0.2925 0.6447 0.3176

JOB |

Energies

Energy Value Units
SCF Done: -429.264425252 Eh
Zero-point correction 0.252775 Eh
Thermal correction to Energy 0.267708 Eh
Thermal correction to Enthalpy 0.268652 Eh
Thermal correction to Gibbs Free Energy 0.211931 Eh
Sum of electronic and zero-point Energies -429.011650 Eh
Sum of electronic and thermal Energies -428.996718 Eh
Sum of electronic and thermal Enthalpies -428.995774 Eh
Sum of electronic and thermal Free Energies -429.052494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3097 0.0030 0.0013 0.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2937 -68.9705 -68.3016 0.0098 0.0077 0.0068

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