GENERAL INFO

Title: 000190756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 2 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: -1409.42155616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7017 -0.4236 -2.9496 8.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8702 -175.8976 -175.2603 -4.4248 19.4515 -8.0997

JOB |

Energies

Energy Value Units
SCF Done: -1409.42156891 Eh
Zero-point correction 0.380151 Eh
Thermal correction to Energy 0.406978 Eh
Thermal correction to Enthalpy 0.407922 Eh
Thermal correction to Gibbs Free Energy 0.323556 Eh
Sum of electronic and zero-point Energies -1409.041418 Eh
Sum of electronic and thermal Energies -1409.014591 Eh
Sum of electronic and thermal Enthalpies -1409.013647 Eh
Sum of electronic and thermal Free Energies -1409.098013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6960 0.5693 -2.9401 8.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9993 -176.8759 -174.3175 -3.6185 -19.6982 7.6880

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