GENERAL INFO

Title: 000140066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73992
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: -310.294340806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2630 0.0001 0.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3752 -49.3715 -48.9185 -0.0019 0.2029 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -310.294340640 Eh
Zero-point correction 0.149093 Eh
Thermal correction to Energy 0.158358 Eh
Thermal correction to Enthalpy 0.159303 Eh
Thermal correction to Gibbs Free Energy 0.114475 Eh
Sum of electronic and zero-point Energies -310.145247 Eh
Sum of electronic and thermal Energies -310.135982 Eh
Sum of electronic and thermal Enthalpies -310.135038 Eh
Sum of electronic and thermal Free Energies -310.179866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2630 0.0000 0.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3756 -49.4141 -48.9182 0.0001 0.2189 0.0000

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