GENERAL INFO

Title: 000288690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183949
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: -882.406794124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6326 0.0000 0.0000 0.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6839 -127.1113 -126.3076 -0.0003 -0.0001 2.8976

JOB |

Energies

Energy Value Units
SCF Done: -882.406831734 Eh
Zero-point correction 0.347038 Eh
Thermal correction to Energy 0.364881 Eh
Thermal correction to Enthalpy 0.365825 Eh
Thermal correction to Gibbs Free Energy 0.300557 Eh
Sum of electronic and zero-point Energies -882.059794 Eh
Sum of electronic and thermal Energies -882.041951 Eh
Sum of electronic and thermal Enthalpies -882.041007 Eh
Sum of electronic and thermal Free Energies -882.106275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6324 0.0000 0.0000 0.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5372 -126.9451 -126.4728 0.0000 0.0000 -2.9161

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