GENERAL INFO

Title: 000010326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -348.475327426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7207 0.0000 0.0761 0.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1144 -49.1191 -56.7009 -0.0001 -0.4750 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -348.475327370 Eh
Zero-point correction 0.161706 Eh
Thermal correction to Energy 0.168679 Eh
Thermal correction to Enthalpy 0.169623 Eh
Thermal correction to Gibbs Free Energy 0.130536 Eh
Sum of electronic and zero-point Energies -348.313622 Eh
Sum of electronic and thermal Energies -348.306649 Eh
Sum of electronic and thermal Enthalpies -348.305704 Eh
Sum of electronic and thermal Free Energies -348.344791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7205 0.0000 0.0785 0.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2276 -49.1191 -56.6974 -0.0001 0.4958 0.0000

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