GENERAL INFO

Title: 000274573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N2
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: -996.567094787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5292 -0.6795 -1.0760 1.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7278 -130.3834 -148.1205 6.3550 6.2957 -2.5313

JOB |

Energies

Energy Value Units
SCF Done: -996.567135321 Eh
Zero-point correction 0.361484 Eh
Thermal correction to Energy 0.382592 Eh
Thermal correction to Enthalpy 0.383536 Eh
Thermal correction to Gibbs Free Energy 0.309228 Eh
Sum of electronic and zero-point Energies -996.205651 Eh
Sum of electronic and thermal Energies -996.184543 Eh
Sum of electronic and thermal Enthalpies -996.183599 Eh
Sum of electronic and thermal Free Energies -996.257907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5605 0.6809 1.0304 1.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7645 -130.0798 -147.5742 -6.9294 -5.6087 -3.9921

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