GENERAL INFO

Title: 000030696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 21 N 3
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: -1204.07306583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6119 -0.7257 -0.0026 0.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2053 -139.8776 -187.7445 -0.5114 0.0966 -0.1428

JOB |

Energies

Energy Value Units
SCF Done: -1204.07306493 Eh
Zero-point correction 0.400094 Eh
Thermal correction to Energy 0.425249 Eh
Thermal correction to Enthalpy 0.426193 Eh
Thermal correction to Gibbs Free Energy 0.340459 Eh
Sum of electronic and zero-point Energies -1203.672971 Eh
Sum of electronic and thermal Energies -1203.647816 Eh
Sum of electronic and thermal Enthalpies -1203.646872 Eh
Sum of electronic and thermal Free Energies -1203.732606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6133 0.7246 0.0038 0.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2049 -139.8705 -187.7451 0.5292 0.0079 -0.0009

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