GENERAL INFO

Title: 000138183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70390
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: -310.342250411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4978 0.2250 -0.0032 1.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7176 -45.5345 -49.8801 -0.3141 -0.9688 -2.2090

JOB |

Energies

Energy Value Units
SCF Done: -310.342271937 Eh
Zero-point correction 0.152102 Eh
Thermal correction to Energy 0.159594 Eh
Thermal correction to Enthalpy 0.160539 Eh
Thermal correction to Gibbs Free Energy 0.120672 Eh
Sum of electronic and zero-point Energies -310.190170 Eh
Sum of electronic and thermal Energies -310.182678 Eh
Sum of electronic and thermal Enthalpies -310.181733 Eh
Sum of electronic and thermal Free Energies -310.221600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4905 -0.2677 0.0202 1.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0558 -45.2837 -50.0903 -0.2631 1.0738 1.9291

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