GENERAL INFO

Title: 000009231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -385.290163972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1246 -0.0474 0.0000 1.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2903 -49.3391 -64.6963 0.0130 -0.0002 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -385.290139562 Eh
Zero-point correction 0.143830 Eh
Thermal correction to Energy 0.151027 Eh
Thermal correction to Enthalpy 0.151971 Eh
Thermal correction to Gibbs Free Energy 0.112225 Eh
Sum of electronic and zero-point Energies -385.146310 Eh
Sum of electronic and thermal Energies -385.139113 Eh
Sum of electronic and thermal Enthalpies -385.138168 Eh
Sum of electronic and thermal Free Energies -385.177914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1257 -0.0011 0.0000 1.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3293 -49.3401 -64.6960 0.0267 -0.0002 -0.0007

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