GENERAL INFO

Title: 000136325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10
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: -310.358773151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0018 0.6070 0.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2477 -46.8106 -50.3777 -0.0004 0.0037 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -310.358773186 Eh
Zero-point correction 0.155185 Eh
Thermal correction to Energy 0.161189 Eh
Thermal correction to Enthalpy 0.162133 Eh
Thermal correction to Gibbs Free Energy 0.125704 Eh
Sum of electronic and zero-point Energies -310.203588 Eh
Sum of electronic and thermal Energies -310.197584 Eh
Sum of electronic and thermal Enthalpies -310.196640 Eh
Sum of electronic and thermal Free Energies -310.233070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0007 0.6070 0.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2477 -46.8106 -50.4431 0.0000 -0.0002 0.0035

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