GENERAL INFO

Title: 000034341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21308
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: -630.894283762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5544 -1.4417 0.0001 5.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0913 -78.2687 -97.9834 -9.3764 0.0002 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -630.894285044 Eh
Zero-point correction 0.189420 Eh
Thermal correction to Energy 0.200871 Eh
Thermal correction to Enthalpy 0.201815 Eh
Thermal correction to Gibbs Free Energy 0.151845 Eh
Sum of electronic and zero-point Energies -630.704865 Eh
Sum of electronic and thermal Energies -630.693414 Eh
Sum of electronic and thermal Enthalpies -630.692470 Eh
Sum of electronic and thermal Free Energies -630.742440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5457 1.4752 0.0001 5.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5161 -78.4006 -97.9833 -9.6784 -0.0003 0.0006

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