GENERAL INFO

Title: 000126983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 2 O 7
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: -1485.82154006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0435 -2.5174 6.1905 7.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3991 -167.8347 -174.4322 -12.1942 -2.7791 9.0898

JOB |

Energies

Energy Value Units
SCF Done: -1485.82147124 Eh
Zero-point correction 0.408338 Eh
Thermal correction to Energy 0.436244 Eh
Thermal correction to Enthalpy 0.437188 Eh
Thermal correction to Gibbs Free Energy 0.344943 Eh
Sum of electronic and zero-point Energies -1485.413134 Eh
Sum of electronic and thermal Energies -1485.385228 Eh
Sum of electronic and thermal Enthalpies -1485.384284 Eh
Sum of electronic and thermal Free Energies -1485.476528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2305 5.0058 5.3684 7.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0208 -188.4076 -171.5123 -9.4468 9.6126 -3.2795

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