GENERAL INFO

Title: 000288977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N4O
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: -1065.73004528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4314 -4.2538 -6.0641 7.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5072 -143.2410 -157.5424 15.0706 29.0715 3.7021

JOB |

Energies

Energy Value Units
SCF Done: -1065.72997810 Eh
Zero-point correction 0.338018 Eh
Thermal correction to Energy 0.359388 Eh
Thermal correction to Enthalpy 0.360332 Eh
Thermal correction to Gibbs Free Energy 0.286741 Eh
Sum of electronic and zero-point Energies -1065.391960 Eh
Sum of electronic and thermal Energies -1065.370591 Eh
Sum of electronic and thermal Enthalpies -1065.369646 Eh
Sum of electronic and thermal Free Energies -1065.443237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7797 0.1978 -7.3285 7.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9260 -151.1458 -148.0153 2.2680 29.6784 16.8900

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