GENERAL INFO

Title: 000024786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16609
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: -962.207356575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2031 -2.3493 -2.3496 6.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3278 -133.1281 -119.2663 16.3509 6.8071 -5.1690

JOB |

Energies

Energy Value Units
SCF Done: -962.207425506 Eh
Zero-point correction 0.298467 Eh
Thermal correction to Energy 0.316697 Eh
Thermal correction to Enthalpy 0.317641 Eh
Thermal correction to Gibbs Free Energy 0.250321 Eh
Sum of electronic and zero-point Energies -961.908958 Eh
Sum of electronic and thermal Energies -961.890729 Eh
Sum of electronic and thermal Enthalpies -961.889785 Eh
Sum of electronic and thermal Free Energies -961.957105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1643 -4.1096 -1.9713 6.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4805 -142.9991 -118.2736 10.9034 4.1736 -5.7384

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