GENERAL INFO

Title: 000267668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N4O6
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: -1519.84151049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 -11.4010 0.0016 11.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5631 -215.3961 -192.2583 -0.0009 4.6265 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -1519.84149691 Eh
Zero-point correction 0.411477 Eh
Thermal correction to Energy 0.442027 Eh
Thermal correction to Enthalpy 0.442971 Eh
Thermal correction to Gibbs Free Energy 0.340529 Eh
Sum of electronic and zero-point Energies -1519.430020 Eh
Sum of electronic and thermal Energies -1519.399470 Eh
Sum of electronic and thermal Enthalpies -1519.398526 Eh
Sum of electronic and thermal Free Energies -1519.500968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0364 11.4011 0.0000 11.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1546 -215.6098 -191.6642 -0.0020 -2.7955 0.0071

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