GENERAL INFO

Title: 000128963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 6 O 6
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: -1630.64344503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7436 -3.3165 -6.7436 11.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8779 -203.0371 -208.9007 -36.0838 -9.6356 -3.5810

JOB |

Energies

Energy Value Units
SCF Done: -1630.64341676 Eh
Zero-point correction 0.447395 Eh
Thermal correction to Energy 0.479176 Eh
Thermal correction to Enthalpy 0.480120 Eh
Thermal correction to Gibbs Free Energy 0.381196 Eh
Sum of electronic and zero-point Energies -1630.196022 Eh
Sum of electronic and thermal Energies -1630.164241 Eh
Sum of electronic and thermal Enthalpies -1630.163297 Eh
Sum of electronic and thermal Free Energies -1630.262221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5396 -3.9322 -5.1452 11.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8455 -195.3725 -207.2082 -40.6431 -2.4809 -2.4648

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