GENERAL INFO

Title: 000014711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: -959.700463853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8858 1.8555 -1.8517 4.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6089 -124.3137 -132.1518 12.5328 -6.9478 0.3481

JOB |

Energies

Energy Value Units
SCF Done: -959.700417533 Eh
Zero-point correction 0.378511 Eh
Thermal correction to Energy 0.398983 Eh
Thermal correction to Enthalpy 0.399927 Eh
Thermal correction to Gibbs Free Energy 0.328216 Eh
Sum of electronic and zero-point Energies -959.321907 Eh
Sum of electronic and thermal Energies -959.301435 Eh
Sum of electronic and thermal Enthalpies -959.300490 Eh
Sum of electronic and thermal Free Energies -959.372202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5413 -3.0149 0.5837 4.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2402 -150.7113 -131.4190 24.6442 3.7766 -2.8739

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