GENERAL INFO

Title: 000267117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2
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: -882.469086875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0214 -0.9597 1.5613 2.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2038 -121.1779 -125.2351 5.6117 0.1118 2.2895

JOB |

Energies

Energy Value Units
SCF Done: -882.469015570 Eh
Zero-point correction 0.345741 Eh
Thermal correction to Energy 0.365478 Eh
Thermal correction to Enthalpy 0.366422 Eh
Thermal correction to Gibbs Free Energy 0.296150 Eh
Sum of electronic and zero-point Energies -882.123274 Eh
Sum of electronic and thermal Energies -882.103538 Eh
Sum of electronic and thermal Enthalpies -882.102593 Eh
Sum of electronic and thermal Free Energies -882.172865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9713 1.2356 -1.3907 2.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5993 -122.6643 -124.4529 -6.2832 -1.1891 2.7499

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