GENERAL INFO

Title: 000052606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1065.73091770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6041 -1.0453 0.0744 1.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8513 -129.0922 -158.3968 55.0263 0.9257 -0.2841

JOB |

Energies

Energy Value Units
SCF Done: -1065.73092030 Eh
Zero-point correction 0.335295 Eh
Thermal correction to Energy 0.356156 Eh
Thermal correction to Enthalpy 0.357100 Eh
Thermal correction to Gibbs Free Energy 0.283932 Eh
Sum of electronic and zero-point Energies -1065.395626 Eh
Sum of electronic and thermal Energies -1065.374765 Eh
Sum of electronic and thermal Enthalpies -1065.373820 Eh
Sum of electronic and thermal Free Energies -1065.446988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5962 -1.0501 0.0702 1.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0197 -129.9483 -158.3979 54.7063 1.2547 -0.0791

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