GENERAL INFO

Title: 000009156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 N 1
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: -630.908494770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6049 0.6196 0.0001 2.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0822 -74.1572 -97.9490 -4.4923 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -630.908493742 Eh
Zero-point correction 0.191430 Eh
Thermal correction to Energy 0.201774 Eh
Thermal correction to Enthalpy 0.202718 Eh
Thermal correction to Gibbs Free Energy 0.155508 Eh
Sum of electronic and zero-point Energies -630.717063 Eh
Sum of electronic and thermal Energies -630.706719 Eh
Sum of electronic and thermal Enthalpies -630.705775 Eh
Sum of electronic and thermal Free Energies -630.752986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6018 0.6324 0.0001 2.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1356 -74.2048 -97.9490 -4.5836 -0.0002 0.0001

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