GENERAL INFO

Title: 000116473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 4 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: -1217.45231797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.5461 -0.0004 3.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8172 -90.7294 -154.2559 0.0016 0.1197 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1217.45231797 Eh
Zero-point correction 0.364619 Eh
Thermal correction to Energy 0.387488 Eh
Thermal correction to Enthalpy 0.388432 Eh
Thermal correction to Gibbs Free Energy 0.310510 Eh
Sum of electronic and zero-point Energies -1217.087699 Eh
Sum of electronic and thermal Energies -1217.064830 Eh
Sum of electronic and thermal Enthalpies -1217.063886 Eh
Sum of electronic and thermal Free Energies -1217.141808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.3474 0.0003 3.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8173 -91.0145 -154.2559 0.0002 -0.1363 0.0005

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