GENERAL INFO

Title: 000136598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69470
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: -347.207689924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4414 -0.4693 0.0047 0.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1851 -47.5219 -57.3250 -0.3071 0.0176 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -347.207683658 Eh
Zero-point correction 0.134525 Eh
Thermal correction to Energy 0.142851 Eh
Thermal correction to Enthalpy 0.143795 Eh
Thermal correction to Gibbs Free Energy 0.101618 Eh
Sum of electronic and zero-point Energies -347.073159 Eh
Sum of electronic and thermal Energies -347.064833 Eh
Sum of electronic and thermal Enthalpies -347.063889 Eh
Sum of electronic and thermal Free Energies -347.106066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4072 0.4993 0.0047 0.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1719 -47.6174 -57.3252 -0.1051 -0.0174 -0.0037

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