GENERAL INFO

Title: 000081458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12
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: -425.774807840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4388 -0.5764 -0.0002 0.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8385 -60.0271 -69.6682 -1.2747 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -425.774783106 Eh
Zero-point correction 0.192146 Eh
Thermal correction to Energy 0.202241 Eh
Thermal correction to Enthalpy 0.203185 Eh
Thermal correction to Gibbs Free Energy 0.156978 Eh
Sum of electronic and zero-point Energies -425.582637 Eh
Sum of electronic and thermal Energies -425.572542 Eh
Sum of electronic and thermal Enthalpies -425.571598 Eh
Sum of electronic and thermal Free Energies -425.617805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5002 0.5237 0.0002 0.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5961 -60.2700 -69.6681 1.0006 0.0001 -0.0002

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