GENERAL INFO

Title: 000124093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 F 2 N 2 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: -1496.67212706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0252 3.9555 3.5224 7.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2327 -168.9885 -179.9486 -10.6549 3.9577 6.1694

JOB |

Energies

Energy Value Units
SCF Done: -1496.67213710 Eh
Zero-point correction 0.385197 Eh
Thermal correction to Energy 0.412601 Eh
Thermal correction to Enthalpy 0.413545 Eh
Thermal correction to Gibbs Free Energy 0.325520 Eh
Sum of electronic and zero-point Energies -1496.286940 Eh
Sum of electronic and thermal Energies -1496.259536 Eh
Sum of electronic and thermal Enthalpies -1496.258592 Eh
Sum of electronic and thermal Free Energies -1496.346617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8506 5.0425 -2.0858 7.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8056 -167.9119 -182.1149 10.5127 7.9997 -3.3455

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