GENERAL INFO

Title: 000013018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10346
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: -347.207362444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4332 0.0007 -0.0515 1.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3953 -48.0780 -57.3055 0.0043 -0.1767 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -347.207362500 Eh
Zero-point correction 0.134317 Eh
Thermal correction to Energy 0.142843 Eh
Thermal correction to Enthalpy 0.143787 Eh
Thermal correction to Gibbs Free Energy 0.099825 Eh
Sum of electronic and zero-point Energies -347.073045 Eh
Sum of electronic and thermal Energies -347.064520 Eh
Sum of electronic and thermal Enthalpies -347.063576 Eh
Sum of electronic and thermal Free Energies -347.107537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4331 -0.0007 0.0548 1.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7554 -48.0780 -57.3044 -0.0043 0.2052 0.0000

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