GENERAL INFO

Title: 000144747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79821
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: -310.339480077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5624 0.5044 0.1512 0.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8805 -46.1459 -48.8186 0.4993 -0.7981 -0.6596

JOB |

Energies

Energy Value Units
SCF Done: -310.339463559 Eh
Zero-point correction 0.152718 Eh
Thermal correction to Energy 0.159641 Eh
Thermal correction to Enthalpy 0.160585 Eh
Thermal correction to Gibbs Free Energy 0.121663 Eh
Sum of electronic and zero-point Energies -310.186745 Eh
Sum of electronic and thermal Energies -310.179823 Eh
Sum of electronic and thermal Enthalpies -310.178878 Eh
Sum of electronic and thermal Free Energies -310.217801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5908 -0.4642 0.1712 0.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7906 -46.2183 -48.8663 0.6127 0.8020 0.5377

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