GENERAL INFO

Title: 000027684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 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: -1011.45660104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8840 -0.0059 -0.0889 0.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1892 -120.2635 -153.7610 0.0563 1.2254 -0.7260

JOB |

Energies

Energy Value Units
SCF Done: -1011.45660013 Eh
Zero-point correction 0.328068 Eh
Thermal correction to Energy 0.348483 Eh
Thermal correction to Enthalpy 0.349427 Eh
Thermal correction to Gibbs Free Energy 0.275263 Eh
Sum of electronic and zero-point Energies -1011.128532 Eh
Sum of electronic and thermal Energies -1011.108118 Eh
Sum of electronic and thermal Enthalpies -1011.107173 Eh
Sum of electronic and thermal Free Energies -1011.181337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8855 -0.0009 0.0719 0.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2501 -120.2477 -153.8071 -0.0038 0.4542 0.0005

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