GENERAL INFO

Title: 000118019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 1 N 2 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: -821.381357922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8606 4.9251 -1.7864 5.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5670 -101.7476 -101.6996 -2.5329 -6.2968 8.9000

JOB |

Energies

Energy Value Units
SCF Done: -821.381345208 Eh
Zero-point correction 0.184748 Eh
Thermal correction to Energy 0.200053 Eh
Thermal correction to Enthalpy 0.200997 Eh
Thermal correction to Gibbs Free Energy 0.137664 Eh
Sum of electronic and zero-point Energies -821.196597 Eh
Sum of electronic and thermal Energies -821.181292 Eh
Sum of electronic and thermal Enthalpies -821.180348 Eh
Sum of electronic and thermal Free Energies -821.243681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7641 -5.2519 -0.4674 5.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4191 -108.6882 -95.1710 -0.7447 6.4320 5.7217

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