GENERAL INFO

Title: 000067585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -806.389481920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8879 0.6791 0.0007 2.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1345 -101.9545 -109.0664 5.9905 0.0059 -0.0074

JOB |

Energies

Energy Value Units
SCF Done: -806.389485350 Eh
Zero-point correction 0.207471 Eh
Thermal correction to Energy 0.221339 Eh
Thermal correction to Enthalpy 0.222284 Eh
Thermal correction to Gibbs Free Energy 0.165017 Eh
Sum of electronic and zero-point Energies -806.182015 Eh
Sum of electronic and thermal Energies -806.168146 Eh
Sum of electronic and thermal Enthalpies -806.167202 Eh
Sum of electronic and thermal Free Energies -806.224469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8957 -0.6570 0.0010 2.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0707 -101.7358 -109.0666 6.0981 -0.0081 0.0040

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