GENERAL INFO

Title: 000164188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 F 1 N 1 O 1
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: -924.143719578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5360 -1.1174 0.8300 5.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4652 -103.4030 -119.8338 -3.2312 -10.6930 6.5207

JOB |

Energies

Energy Value Units
SCF Done: -924.143679859 Eh
Zero-point correction 0.290848 Eh
Thermal correction to Energy 0.307322 Eh
Thermal correction to Enthalpy 0.308266 Eh
Thermal correction to Gibbs Free Energy 0.245225 Eh
Sum of electronic and zero-point Energies -923.852832 Eh
Sum of electronic and thermal Energies -923.836358 Eh
Sum of electronic and thermal Enthalpies -923.835414 Eh
Sum of electronic and thermal Free Energies -923.898454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4022 -0.9842 -1.5585 5.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7323 -101.4272 -123.8979 5.1736 -11.8694 -2.4715

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