GENERAL INFO

Title: 000090276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 4
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: -1067.93595933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0691 0.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5095 -137.6964 -159.4550 20.8271 -0.0016 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1067.93596492 Eh
Zero-point correction 0.369596 Eh
Thermal correction to Energy 0.390522 Eh
Thermal correction to Enthalpy 0.391466 Eh
Thermal correction to Gibbs Free Energy 0.320510 Eh
Sum of electronic and zero-point Energies -1067.566369 Eh
Sum of electronic and thermal Energies -1067.545443 Eh
Sum of electronic and thermal Enthalpies -1067.544499 Eh
Sum of electronic and thermal Free Energies -1067.615455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0691 0.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1592 -138.0457 -159.4599 -20.7468 0.0016 -0.0015

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