GENERAL INFO

Title: 000138653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71924
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: -425.688764728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4976 0.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5071 -58.1743 -66.7575 0.0750 0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -425.688764802 Eh
Zero-point correction 0.194540 Eh
Thermal correction to Energy 0.203462 Eh
Thermal correction to Enthalpy 0.204406 Eh
Thermal correction to Gibbs Free Energy 0.160063 Eh
Sum of electronic and zero-point Energies -425.494225 Eh
Sum of electronic and thermal Energies -425.485303 Eh
Sum of electronic and thermal Enthalpies -425.484359 Eh
Sum of electronic and thermal Free Energies -425.528702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.4976 0.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5065 -58.1748 -66.7778 -0.0956 0.0000 0.0003

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