GENERAL INFO

Title: 000128965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 F 1 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: -961.245577240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3682 2.1271 1.4323 4.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3934 -120.1877 -123.9878 -5.0396 -3.0816 -3.5067

JOB |

Energies

Energy Value Units
SCF Done: -961.245607203 Eh
Zero-point correction 0.291513 Eh
Thermal correction to Energy 0.308820 Eh
Thermal correction to Enthalpy 0.309764 Eh
Thermal correction to Gibbs Free Energy 0.247709 Eh
Sum of electronic and zero-point Energies -960.954094 Eh
Sum of electronic and thermal Energies -960.936788 Eh
Sum of electronic and thermal Enthalpies -960.935843 Eh
Sum of electronic and thermal Free Energies -960.997898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4614 -1.9470 1.4648 4.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1537 -120.9644 -123.8994 -5.1334 2.6515 3.7326

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