GENERAL INFO

Title: 000296500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O6
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: -1410.56924337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6829 -1.6370 1.8154 3.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4538 -179.3872 -179.6623 -1.5051 -8.3835 7.5809

JOB |

Energies

Energy Value Units
SCF Done: -1410.56922797 Eh
Zero-point correction 0.401002 Eh
Thermal correction to Energy 0.430387 Eh
Thermal correction to Enthalpy 0.431331 Eh
Thermal correction to Gibbs Free Energy 0.337758 Eh
Sum of electronic and zero-point Energies -1410.168226 Eh
Sum of electronic and thermal Energies -1410.138841 Eh
Sum of electronic and thermal Enthalpies -1410.137897 Eh
Sum of electronic and thermal Free Energies -1410.231470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6080 2.2730 1.0955 3.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6066 -182.4694 -175.3683 -11.0322 2.6832 -6.1397

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