GENERAL INFO

Title: 000103284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 5 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1310.72623076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6083 -2.2040 -2.9846 5.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9898 -165.0772 -155.6635 11.9048 8.7755 6.9129

JOB |

Energies

Energy Value Units
SCF Done: -1310.72623394 Eh
Zero-point correction 0.387386 Eh
Thermal correction to Energy 0.413204 Eh
Thermal correction to Enthalpy 0.414149 Eh
Thermal correction to Gibbs Free Energy 0.330247 Eh
Sum of electronic and zero-point Energies -1310.338848 Eh
Sum of electronic and thermal Energies -1310.313030 Eh
Sum of electronic and thermal Enthalpies -1310.312085 Eh
Sum of electronic and thermal Free Energies -1310.395987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3667 4.2874 0.1053 5.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1018 -151.0109 -169.0073 -13.1539 3.3622 -0.7406

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