GENERAL INFO

Title: 000179837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 F 2 N 4 O 4
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: -1607.18715061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6271 3.4754 -3.7271 6.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4946 -223.4077 -190.0777 -10.1097 -9.6965 17.6635

JOB |

Energies

Energy Value Units
SCF Done: -1607.18706733 Eh
Zero-point correction 0.412423 Eh
Thermal correction to Energy 0.444145 Eh
Thermal correction to Enthalpy 0.445089 Eh
Thermal correction to Gibbs Free Energy 0.343649 Eh
Sum of electronic and zero-point Energies -1606.774644 Eh
Sum of electronic and thermal Energies -1606.742923 Eh
Sum of electronic and thermal Enthalpies -1606.741978 Eh
Sum of electronic and thermal Free Energies -1606.843418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3405 3.7044 -3.7751 6.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0048 -225.2352 -185.4405 -8.9989 -10.2100 15.6087

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