GENERAL INFO

Title: 000138779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71813
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: -385.271296215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8762 0.0000 -0.0001 0.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7611 -51.0682 -64.7829 0.0001 0.0009 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -385.271296216 Eh
Zero-point correction 0.142228 Eh
Thermal correction to Energy 0.149786 Eh
Thermal correction to Enthalpy 0.150730 Eh
Thermal correction to Gibbs Free Energy 0.110308 Eh
Sum of electronic and zero-point Energies -385.129068 Eh
Sum of electronic and thermal Energies -385.121510 Eh
Sum of electronic and thermal Enthalpies -385.120566 Eh
Sum of electronic and thermal Free Energies -385.160988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8762 0.0000 0.0001 0.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7880 -51.0682 -64.7829 -0.0002 0.0009 0.0009

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