GENERAL INFO

Title: 000149543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -951.390474010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6460 -3.6151 -0.5113 5.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2211 -114.3274 -131.5496 -19.2464 -2.4727 7.6772

JOB |

Energies

Energy Value Units
SCF Done: -951.390442649 Eh
Zero-point correction 0.306902 Eh
Thermal correction to Energy 0.325893 Eh
Thermal correction to Enthalpy 0.326837 Eh
Thermal correction to Gibbs Free Energy 0.259848 Eh
Sum of electronic and zero-point Energies -951.083541 Eh
Sum of electronic and thermal Energies -951.064550 Eh
Sum of electronic and thermal Enthalpies -951.063606 Eh
Sum of electronic and thermal Free Energies -951.130594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5432 -4.4879 0.1157 5.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8462 -121.7052 -133.5413 -12.0866 -1.0785 4.8360

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