GENERAL INFO

Title: 000193902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 2 O 8
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: -1560.91934198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6074 1.3231 -4.8295 5.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7685 -177.9662 -176.2037 -10.3116 17.9639 13.0219

JOB |

Energies

Energy Value Units
SCF Done: -1560.91945572 Eh
Zero-point correction 0.412620 Eh
Thermal correction to Energy 0.441053 Eh
Thermal correction to Enthalpy 0.441997 Eh
Thermal correction to Gibbs Free Energy 0.353200 Eh
Sum of electronic and zero-point Energies -1560.506836 Eh
Sum of electronic and thermal Energies -1560.478403 Eh
Sum of electronic and thermal Enthalpies -1560.477458 Eh
Sum of electronic and thermal Free Energies -1560.566256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9168 3.2483 4.5250 5.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5496 -168.9859 -187.5182 -1.3948 -17.7025 -10.2224

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