GENERAL INFO

Title: 000063240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 F 1 N 2 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: -861.707001531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4559 3.0884 0.0021 4.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8603 -117.7867 -102.8283 -5.3619 -0.0485 -0.2583

JOB |

Energies

Energy Value Units
SCF Done: -861.706986788 Eh
Zero-point correction 0.223094 Eh
Thermal correction to Energy 0.238406 Eh
Thermal correction to Enthalpy 0.239351 Eh
Thermal correction to Gibbs Free Energy 0.179093 Eh
Sum of electronic and zero-point Energies -861.483893 Eh
Sum of electronic and thermal Energies -861.468580 Eh
Sum of electronic and thermal Enthalpies -861.467636 Eh
Sum of electronic and thermal Free Energies -861.527893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5132 3.0228 -0.0183 4.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9592 -117.5993 -102.8304 5.7542 -0.0685 0.3247

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