GENERAL INFO

Title: 000132840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 8 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: -1401.01513465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6589 3.6871 4.2877 11.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1961 -189.7335 -181.2517 -23.8498 -2.7634 -15.4635

JOB |

Energies

Energy Value Units
SCF Done: -1401.01519533 Eh
Zero-point correction 0.418630 Eh
Thermal correction to Energy 0.446107 Eh
Thermal correction to Enthalpy 0.447051 Eh
Thermal correction to Gibbs Free Energy 0.359915 Eh
Sum of electronic and zero-point Energies -1400.596565 Eh
Sum of electronic and thermal Energies -1400.569089 Eh
Sum of electronic and thermal Enthalpies -1400.568144 Eh
Sum of electronic and thermal Free Energies -1400.655280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1958 -2.0060 4.1588 11.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4729 -180.9908 -182.5862 -26.8070 7.0829 14.5545

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