GENERAL INFO

Title: 000042406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 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: -1114.34824640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2208 -1.4378 0.2727 1.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3798 -160.2526 -164.0721 -3.7245 -2.2189 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -1114.34823742 Eh
Zero-point correction 0.448978 Eh
Thermal correction to Energy 0.472892 Eh
Thermal correction to Enthalpy 0.473836 Eh
Thermal correction to Gibbs Free Energy 0.394731 Eh
Sum of electronic and zero-point Energies -1113.899260 Eh
Sum of electronic and thermal Energies -1113.875345 Eh
Sum of electronic and thermal Enthalpies -1113.874401 Eh
Sum of electronic and thermal Free Energies -1113.953507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1520 1.4604 0.1875 1.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0030 -160.8832 -164.0910 -2.7423 2.2459 -0.0144

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