GENERAL INFO

Title: 000256018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H20N2
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: -1148.69922879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0025 -3.3239 1.4992 4.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0069 -156.1610 -167.8524 5.9409 -3.4357 -8.6023

JOB |

Energies

Energy Value Units
SCF Done: -1148.69921719 Eh
Zero-point correction 0.383676 Eh
Thermal correction to Energy 0.407357 Eh
Thermal correction to Enthalpy 0.408301 Eh
Thermal correction to Gibbs Free Energy 0.327456 Eh
Sum of electronic and zero-point Energies -1148.315541 Eh
Sum of electronic and thermal Energies -1148.291860 Eh
Sum of electronic and thermal Enthalpies -1148.290916 Eh
Sum of electronic and thermal Free Energies -1148.371761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1802 2.2001 -0.0330 4.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5956 -144.9573 -172.3258 9.2806 -1.6633 -0.8255

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