GENERAL INFO

Title: 000037319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 19 N 5
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: -1312.26373197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2590 3.4862 0.3737 4.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2657 -144.9223 -194.3085 -5.5861 2.5987 1.8954

JOB |

Energies

Energy Value Units
SCF Done: -1312.26371718 Eh
Zero-point correction 0.391674 Eh
Thermal correction to Energy 0.416457 Eh
Thermal correction to Enthalpy 0.417401 Eh
Thermal correction to Gibbs Free Energy 0.334588 Eh
Sum of electronic and zero-point Energies -1311.872043 Eh
Sum of electronic and thermal Energies -1311.847260 Eh
Sum of electronic and thermal Enthalpies -1311.846316 Eh
Sum of electronic and thermal Free Energies -1311.929129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4848 -3.2566 -0.4080 4.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7858 -146.1649 -194.0401 5.9881 -3.2752 3.3719

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