GENERAL INFO

Title: 000142585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76273
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: -310.338401791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2151 0.0000 0.0000 0.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5033 -46.2934 -49.5866 -0.0001 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -310.338401791 Eh
Zero-point correction 0.153059 Eh
Thermal correction to Energy 0.159497 Eh
Thermal correction to Enthalpy 0.160441 Eh
Thermal correction to Gibbs Free Energy 0.122641 Eh
Sum of electronic and zero-point Energies -310.185343 Eh
Sum of electronic and thermal Energies -310.178905 Eh
Sum of electronic and thermal Enthalpies -310.177960 Eh
Sum of electronic and thermal Free Energies -310.215761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2151 0.0000 0.0000 0.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5089 -46.2934 -49.5866 0.0000 0.0000 0.0001

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