GENERAL INFO

Title: 000101254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -590.672305670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3540 -2.7777 -0.0029 7.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2738 -59.3518 -64.0321 5.8970 -0.0108 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -590.672306012 Eh
Zero-point correction 0.108628 Eh
Thermal correction to Energy 0.117886 Eh
Thermal correction to Enthalpy 0.118830 Eh
Thermal correction to Gibbs Free Energy 0.074039 Eh
Sum of electronic and zero-point Energies -590.563678 Eh
Sum of electronic and thermal Energies -590.554420 Eh
Sum of electronic and thermal Enthalpies -590.553476 Eh
Sum of electronic and thermal Free Energies -590.598267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3457 -2.7996 0.0029 7.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9002 -59.2259 -64.0321 -5.8887 -0.0110 0.0007

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