GENERAL INFO

Title: 000197647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 6 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: -1290.44921481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2654 3.4566 3.1199 4.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6963 -163.1990 -172.9905 -4.9609 1.2044 -10.4261

JOB |

Energies

Energy Value Units
SCF Done: -1290.44914911 Eh
Zero-point correction 0.387744 Eh
Thermal correction to Energy 0.412193 Eh
Thermal correction to Enthalpy 0.413137 Eh
Thermal correction to Gibbs Free Energy 0.332631 Eh
Sum of electronic and zero-point Energies -1290.061405 Eh
Sum of electronic and thermal Energies -1290.036956 Eh
Sum of electronic and thermal Enthalpies -1290.036012 Eh
Sum of electronic and thermal Free Energies -1290.116518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8080 4.3483 -1.9311 4.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9531 -171.5726 -167.1416 4.9205 3.4520 10.4900

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