GENERAL INFO

Title: 000136127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69879
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: -576.724658038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2785 0.0000 -0.0135 0.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8556 -76.2836 -92.2660 -0.0001 1.2452 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -576.724673581 Eh
Zero-point correction 0.194922 Eh
Thermal correction to Energy 0.205469 Eh
Thermal correction to Enthalpy 0.206413 Eh
Thermal correction to Gibbs Free Energy 0.158931 Eh
Sum of electronic and zero-point Energies -576.529752 Eh
Sum of electronic and thermal Energies -576.519205 Eh
Sum of electronic and thermal Enthalpies -576.518261 Eh
Sum of electronic and thermal Free Energies -576.565743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2787 0.0000 0.0040 0.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7419 -76.2834 -92.3454 0.0000 0.0069 0.0000

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