GENERAL INFO

Title: 000129934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 F 2 N 4 O 3
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: -1530.83932098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0924 2.9593 -1.2133 3.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4371 -213.8140 -185.2941 9.9543 31.5872 -7.0641

JOB |

Energies

Energy Value Units
SCF Done: -1530.83931246 Eh
Zero-point correction 0.387487 Eh
Thermal correction to Energy 0.416507 Eh
Thermal correction to Enthalpy 0.417451 Eh
Thermal correction to Gibbs Free Energy 0.323571 Eh
Sum of electronic and zero-point Energies -1530.451825 Eh
Sum of electronic and thermal Energies -1530.422806 Eh
Sum of electronic and thermal Enthalpies -1530.421862 Eh
Sum of electronic and thermal Free Energies -1530.515741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0776 2.7703 -1.6000 3.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9153 -215.5418 -185.1469 14.1708 29.3709 -3.5752

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