GENERAL INFO

Title: 000052730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 F 3 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: -1278.52813137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5665 -0.2872 -1.2246 4.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0930 -150.8574 -156.4847 11.4650 0.1373 3.7112

JOB |

Energies

Energy Value Units
SCF Done: -1278.52810159 Eh
Zero-point correction 0.377493 Eh
Thermal correction to Energy 0.403491 Eh
Thermal correction to Enthalpy 0.404435 Eh
Thermal correction to Gibbs Free Energy 0.316069 Eh
Sum of electronic and zero-point Energies -1278.150609 Eh
Sum of electronic and thermal Energies -1278.124611 Eh
Sum of electronic and thermal Enthalpies -1278.123667 Eh
Sum of electronic and thermal Free Energies -1278.212033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4770 0.5980 -1.4264 4.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5873 -148.7826 -153.8686 14.8677 -0.8855 3.9965

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