GENERAL INFO

Title: 000123653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 F 2 N 2 O 10
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: -1910.70537461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5778 -1.3507 1.4200 2.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5386 -193.3535 -173.2300 -12.5074 11.3453 2.6373

JOB |

Energies

Energy Value Units
SCF Done: -1910.70560060 Eh
Zero-point correction 0.422553 Eh
Thermal correction to Energy 0.457929 Eh
Thermal correction to Enthalpy 0.458873 Eh
Thermal correction to Gibbs Free Energy 0.350089 Eh
Sum of electronic and zero-point Energies -1910.283047 Eh
Sum of electronic and thermal Energies -1910.247672 Eh
Sum of electronic and thermal Enthalpies -1910.246728 Eh
Sum of electronic and thermal Free Energies -1910.355512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4877 -1.8655 0.8001 2.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.3030 -173.7749 -192.6362 6.4973 -15.0816 7.1039

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