GENERAL INFO

Title: 000065149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 N 2
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: -1110.78975974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.3988 0.0000 3.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4890 -157.1624 -153.8454 0.0000 0.0046 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1110.78975974 Eh
Zero-point correction 0.378581 Eh
Thermal correction to Energy 0.400114 Eh
Thermal correction to Enthalpy 0.401059 Eh
Thermal correction to Gibbs Free Energy 0.326998 Eh
Sum of electronic and zero-point Energies -1110.411179 Eh
Sum of electronic and thermal Energies -1110.389645 Eh
Sum of electronic and thermal Enthalpies -1110.388701 Eh
Sum of electronic and thermal Free Energies -1110.462762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.3988 0.0000 3.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4889 -156.9489 -153.8453 0.0000 0.0046 0.0019

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