GENERAL INFO

Title: 000055037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -554.780470698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7584 -1.1779 -0.0004 5.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8853 -67.4401 -83.7624 0.8119 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -554.780461828 Eh
Zero-point correction 0.177911 Eh
Thermal correction to Energy 0.188226 Eh
Thermal correction to Enthalpy 0.189170 Eh
Thermal correction to Gibbs Free Energy 0.141817 Eh
Sum of electronic and zero-point Energies -554.602550 Eh
Sum of electronic and thermal Energies -554.592236 Eh
Sum of electronic and thermal Enthalpies -554.591292 Eh
Sum of electronic and thermal Free Energies -554.638644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7853 1.0374 0.0005 5.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7026 -67.4960 -83.7623 -0.3320 -0.0006 0.0002

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