GENERAL INFO

Title: 000078489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 4 O 1
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: -1064.56486545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -5.2392 0.3730 5.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7227 -130.9582 -150.9835 -0.1866 -3.2872 -1.6372

JOB |

Energies

Energy Value Units
SCF Done: -1064.56486059 Eh
Zero-point correction 0.315854 Eh
Thermal correction to Energy 0.336314 Eh
Thermal correction to Enthalpy 0.337258 Eh
Thermal correction to Gibbs Free Energy 0.264398 Eh
Sum of electronic and zero-point Energies -1064.249007 Eh
Sum of electronic and thermal Energies -1064.228547 Eh
Sum of electronic and thermal Enthalpies -1064.227603 Eh
Sum of electronic and thermal Free Energies -1064.300462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -5.2525 0.0275 5.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7637 -131.4733 -151.0729 0.0252 -3.3577 -0.0284

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