GENERAL INFO

Title: 000139839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74145
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: -347.185107649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5362 -52.2421 -52.2421 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.185058493 Eh
Zero-point correction 0.135526 Eh
Thermal correction to Energy 0.142603 Eh
Thermal correction to Enthalpy 0.143547 Eh
Thermal correction to Gibbs Free Energy 0.104028 Eh
Sum of electronic and zero-point Energies -347.049532 Eh
Sum of electronic and thermal Energies -347.042455 Eh
Sum of electronic and thermal Enthalpies -347.041511 Eh
Sum of electronic and thermal Free Energies -347.081030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2423 -52.2237 -46.5552 0.0010 0.0184 0.3234

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