GENERAL INFO

Title: 000052731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 F 6 N 1 O 2
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: -1576.01855929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6356 1.0771 -1.9180 4.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7591 -175.2988 -169.8073 13.9994 14.1259 -3.3664

JOB |

Energies

Energy Value Units
SCF Done: -1576.01854628 Eh
Zero-point correction 0.353791 Eh
Thermal correction to Energy 0.382039 Eh
Thermal correction to Enthalpy 0.382984 Eh
Thermal correction to Gibbs Free Energy 0.286607 Eh
Sum of electronic and zero-point Energies -1575.664755 Eh
Sum of electronic and thermal Energies -1575.636507 Eh
Sum of electronic and thermal Enthalpies -1575.635563 Eh
Sum of electronic and thermal Free Energies -1575.731940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6324 -1.1666 1.8711 4.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2791 -174.5522 -169.4007 -13.7131 -13.7001 -2.9575

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