GENERAL INFO

Title: 000007219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8
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: -347.262276081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5877 0.5100 0.0002 0.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2832 -45.7972 -57.4184 1.0841 0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -347.262280297 Eh
Zero-point correction 0.138113 Eh
Thermal correction to Energy 0.144614 Eh
Thermal correction to Enthalpy 0.145558 Eh
Thermal correction to Gibbs Free Energy 0.107543 Eh
Sum of electronic and zero-point Energies -347.124167 Eh
Sum of electronic and thermal Energies -347.117667 Eh
Sum of electronic and thermal Enthalpies -347.116723 Eh
Sum of electronic and thermal Free Energies -347.154738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6001 -0.4954 0.0002 0.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2484 -45.8674 -57.4184 1.0768 -0.0002 -0.0005

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