GENERAL INFO

Title: 000136607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69461
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: -429.381994737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1254 0.0005 0.0003 0.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9018 -69.0025 -69.0094 0.0001 -0.0042 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -429.381950053 Eh
Zero-point correction 0.264903 Eh
Thermal correction to Energy 0.273866 Eh
Thermal correction to Enthalpy 0.274810 Eh
Thermal correction to Gibbs Free Energy 0.232234 Eh
Sum of electronic and zero-point Energies -429.117047 Eh
Sum of electronic and thermal Energies -429.108084 Eh
Sum of electronic and thermal Enthalpies -429.107140 Eh
Sum of electronic and thermal Free Energies -429.149716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1256 0.0003 0.0000 0.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8963 -69.0021 -69.0099 -0.0004 -0.0041 0.0002

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