GENERAL INFO

Title: 000180707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -990.622877163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8819 -3.4437 3.7118 6.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0812 -124.9058 -133.1694 0.5844 12.7192 -7.2422

JOB |

Energies

Energy Value Units
SCF Done: -990.622921926 Eh
Zero-point correction 0.336371 Eh
Thermal correction to Energy 0.355762 Eh
Thermal correction to Enthalpy 0.356706 Eh
Thermal correction to Gibbs Free Energy 0.286369 Eh
Sum of electronic and zero-point Energies -990.286551 Eh
Sum of electronic and thermal Energies -990.267160 Eh
Sum of electronic and thermal Enthalpies -990.266216 Eh
Sum of electronic and thermal Free Energies -990.336553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7688 -5.0945 -0.7452 6.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8145 -119.6130 -140.5084 4.6667 14.9171 -0.5993

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