GENERAL INFO

Title: 000137467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70995
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: -310.369199365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1852 -0.0001 -0.0003 2.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8842 -44.7558 -52.6447 -0.0001 -0.0002 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -310.369199369 Eh
Zero-point correction 0.151250 Eh
Thermal correction to Energy 0.159502 Eh
Thermal correction to Enthalpy 0.160446 Eh
Thermal correction to Gibbs Free Energy 0.118457 Eh
Sum of electronic and zero-point Energies -310.217949 Eh
Sum of electronic and thermal Energies -310.209697 Eh
Sum of electronic and thermal Enthalpies -310.208753 Eh
Sum of electronic and thermal Free Energies -310.250742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1852 0.0000 0.0003 2.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3946 -44.7558 -52.6447 0.0000 0.0000 -0.0006

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