GENERAL INFO

Title: 000273929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O8
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: -1560.76750794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8790 -9.5081 -0.5832 9.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2378 -204.7787 -192.2738 3.3463 10.3233 -1.7602

JOB |

Energies

Energy Value Units
SCF Done: -1560.76747189 Eh
Zero-point correction 0.412132 Eh
Thermal correction to Energy 0.441028 Eh
Thermal correction to Enthalpy 0.441973 Eh
Thermal correction to Gibbs Free Energy 0.347414 Eh
Sum of electronic and zero-point Energies -1560.355340 Eh
Sum of electronic and thermal Energies -1560.326443 Eh
Sum of electronic and thermal Enthalpies -1560.325499 Eh
Sum of electronic and thermal Free Energies -1560.420058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6593 -0.1847 0.9699 9.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6008 -214.3783 -190.1997 1.3693 -0.1085 8.0534

Report data Creative Commons License
This HTML file Creative Commons License