GENERAL INFO

Title: 000138024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70533
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: -310.348021675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6147 0.0604 -0.1242 0.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2400 -45.6483 -49.8270 -0.0185 2.4625 -0.7845

JOB |

Energies

Energy Value Units
SCF Done: -310.348025421 Eh
Zero-point correction 0.154236 Eh
Thermal correction to Energy 0.160882 Eh
Thermal correction to Enthalpy 0.161826 Eh
Thermal correction to Gibbs Free Energy 0.123491 Eh
Sum of electronic and zero-point Energies -310.193790 Eh
Sum of electronic and thermal Energies -310.187144 Eh
Sum of electronic and thermal Enthalpies -310.186200 Eh
Sum of electronic and thermal Free Energies -310.224535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6173 -0.0531 0.1139 0.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2269 -45.6646 -49.8935 0.0080 -2.4091 -0.8017

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