GENERAL INFO

Title: 000009821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 3 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: -772.956036664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2290 0.1281 0.0002 1.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4304 -66.6703 -74.2027 -0.2223 0.0153 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -772.956036953 Eh
Zero-point correction 0.103102 Eh
Thermal correction to Energy 0.113118 Eh
Thermal correction to Enthalpy 0.114062 Eh
Thermal correction to Gibbs Free Energy 0.066561 Eh
Sum of electronic and zero-point Energies -772.852935 Eh
Sum of electronic and thermal Energies -772.842919 Eh
Sum of electronic and thermal Enthalpies -772.841975 Eh
Sum of electronic and thermal Free Energies -772.889476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2287 0.1303 -0.0006 1.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6821 -66.6686 -74.2027 -0.1534 0.0000 -0.0004

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