GENERAL INFO

Title: 000071139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -882.420711041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5921 -0.9048 0.4209 5.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3903 -118.3924 -123.3406 1.1704 -1.4317 -8.9798

JOB |

Energies

Energy Value Units
SCF Done: -882.420708062 Eh
Zero-point correction 0.346433 Eh
Thermal correction to Energy 0.365677 Eh
Thermal correction to Enthalpy 0.366621 Eh
Thermal correction to Gibbs Free Energy 0.294636 Eh
Sum of electronic and zero-point Energies -882.074276 Eh
Sum of electronic and thermal Energies -882.055031 Eh
Sum of electronic and thermal Enthalpies -882.054087 Eh
Sum of electronic and thermal Free Energies -882.126072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5846 -0.9413 0.4446 5.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0711 -117.4414 -124.3793 1.5773 -2.0114 -8.6119

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