GENERAL INFO

Title: 000014586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9194
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: -630.895028672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -4.6991 0.0000 4.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2970 -97.4214 -97.9650 -0.0031 0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -630.895028670 Eh
Zero-point correction 0.189642 Eh
Thermal correction to Energy 0.201077 Eh
Thermal correction to Enthalpy 0.202021 Eh
Thermal correction to Gibbs Free Energy 0.152261 Eh
Sum of electronic and zero-point Energies -630.705387 Eh
Sum of electronic and thermal Energies -630.693951 Eh
Sum of electronic and thermal Enthalpies -630.693007 Eh
Sum of electronic and thermal Free Energies -630.742768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -4.6991 0.0000 4.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2969 -97.6023 -97.9650 0.0047 0.0002 -0.0004

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