GENERAL INFO

Title: 000091935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58772
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: -990.570351958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3421 -2.9518 -0.7004 4.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2425 -122.8519 -148.5091 -0.7329 0.6581 4.6961

JOB |

Energies

Energy Value Units
SCF Done: -990.570347857 Eh
Zero-point correction 0.334335 Eh
Thermal correction to Energy 0.354088 Eh
Thermal correction to Enthalpy 0.355033 Eh
Thermal correction to Gibbs Free Energy 0.283763 Eh
Sum of electronic and zero-point Energies -990.236013 Eh
Sum of electronic and thermal Energies -990.216259 Eh
Sum of electronic and thermal Enthalpies -990.215315 Eh
Sum of electronic and thermal Free Energies -990.286585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1825 -3.1573 -0.5300 4.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3476 -122.6284 -148.5882 -0.4015 1.3941 4.1726

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