GENERAL INFO

Title: 000118943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16
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: -428.169589303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6673 0.3414 -0.1657 0.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0466 -63.9349 -70.9013 -0.2204 -2.7340 -0.0180

JOB |

Energies

Energy Value Units
SCF Done: -428.169599028 Eh
Zero-point correction 0.237272 Eh
Thermal correction to Energy 0.248794 Eh
Thermal correction to Enthalpy 0.249738 Eh
Thermal correction to Gibbs Free Energy 0.200415 Eh
Sum of electronic and zero-point Energies -427.932327 Eh
Sum of electronic and thermal Energies -427.920805 Eh
Sum of electronic and thermal Enthalpies -427.919861 Eh
Sum of electronic and thermal Free Energies -427.969184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6289 0.4089 0.1638 0.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3818 -64.0161 -70.6713 0.2005 -2.9573 -0.2125

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