GENERAL INFO

Title: 000073510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 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: -919.583766913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4487 -2.0009 -2.2308 3.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6335 -118.5626 -112.0393 -1.1736 -6.0334 3.2069

JOB |

Energies

Energy Value Units
SCF Done: -919.583754867 Eh
Zero-point correction 0.215976 Eh
Thermal correction to Energy 0.231763 Eh
Thermal correction to Enthalpy 0.232707 Eh
Thermal correction to Gibbs Free Energy 0.171394 Eh
Sum of electronic and zero-point Energies -919.367779 Eh
Sum of electronic and thermal Energies -919.351992 Eh
Sum of electronic and thermal Enthalpies -919.351048 Eh
Sum of electronic and thermal Free Energies -919.412361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4803 2.9908 -0.0801 3.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4022 -111.2770 -118.7961 -4.9144 2.2072 -2.8105

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