GENERAL INFO

Title: 000154097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -704.821063391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5157 3.9145 0.0007 3.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0618 -82.4990 -79.3098 -10.1418 -0.0036 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -704.821066611 Eh
Zero-point correction 0.125594 Eh
Thermal correction to Energy 0.136081 Eh
Thermal correction to Enthalpy 0.137026 Eh
Thermal correction to Gibbs Free Energy 0.087795 Eh
Sum of electronic and zero-point Energies -704.695473 Eh
Sum of electronic and thermal Energies -704.684985 Eh
Sum of electronic and thermal Enthalpies -704.684041 Eh
Sum of electronic and thermal Free Energies -704.733271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5679 3.9073 -0.0007 3.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3170 -81.6600 -79.3098 10.0234 -0.0037 0.0002

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