GENERAL INFO

Title: 000009147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10
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: -576.830181953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6723 -0.0009 0.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9577 -73.1224 -92.6730 0.0002 0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -576.830181952 Eh
Zero-point correction 0.197572 Eh
Thermal correction to Energy 0.207291 Eh
Thermal correction to Enthalpy 0.208235 Eh
Thermal correction to Gibbs Free Energy 0.162731 Eh
Sum of electronic and zero-point Energies -576.632610 Eh
Sum of electronic and thermal Energies -576.622891 Eh
Sum of electronic and thermal Enthalpies -576.621946 Eh
Sum of electronic and thermal Free Energies -576.667451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6723 -0.0009 0.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9577 -73.1490 -92.6730 0.0001 0.0002 -0.0003

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