GENERAL INFO

Title: 000184406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: -1069.12545364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0004 0.0405 0.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6562 -141.7234 -162.4695 -37.8146 -0.0135 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -1069.12544990 Eh
Zero-point correction 0.391269 Eh
Thermal correction to Energy 0.414074 Eh
Thermal correction to Enthalpy 0.415019 Eh
Thermal correction to Gibbs Free Energy 0.334190 Eh
Sum of electronic and zero-point Energies -1068.734180 Eh
Sum of electronic and thermal Energies -1068.711376 Eh
Sum of electronic and thermal Enthalpies -1068.710431 Eh
Sum of electronic and thermal Free Energies -1068.791260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0005 0.0405 0.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4219 -141.9576 -162.4700 -38.0636 -0.0646 0.0238

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