GENERAL INFO

Title: 000112673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 6 O 4
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: -1478.95992706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7473 -4.7255 -1.6000 10.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6115 -178.5648 -195.1228 26.4131 21.1361 -12.9501

JOB |

Energies

Energy Value Units
SCF Done: -1478.96002128 Eh
Zero-point correction 0.412555 Eh
Thermal correction to Energy 0.442628 Eh
Thermal correction to Enthalpy 0.443573 Eh
Thermal correction to Gibbs Free Energy 0.347139 Eh
Sum of electronic and zero-point Energies -1478.547466 Eh
Sum of electronic and thermal Energies -1478.517393 Eh
Sum of electronic and thermal Enthalpies -1478.516449 Eh
Sum of electronic and thermal Free Energies -1478.612882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0291 -4.3732 -0.4807 10.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.7718 -193.1738 -184.2609 37.1305 6.5207 -13.5950

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