GENERAL INFO

Title: 000202248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -962.214229803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6010 5.8548 -0.5644 6.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6143 -145.6627 -121.6202 2.6405 -6.7805 -6.2124

JOB |

Energies

Energy Value Units
SCF Done: -962.214206252 Eh
Zero-point correction 0.297985 Eh
Thermal correction to Energy 0.316579 Eh
Thermal correction to Enthalpy 0.317524 Eh
Thermal correction to Gibbs Free Energy 0.247780 Eh
Sum of electronic and zero-point Energies -961.916221 Eh
Sum of electronic and thermal Energies -961.897627 Eh
Sum of electronic and thermal Enthalpies -961.896683 Eh
Sum of electronic and thermal Free Energies -961.966426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4136 -5.9115 0.7688 6.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3843 -145.0329 -121.2874 -1.0196 7.0137 -5.1846

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