GENERAL INFO

Title: 000223113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7F4NO
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: -875.580244842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7453 -4.2455 0.0013 5.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6085 -83.1461 -87.1161 -18.1311 0.0103 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -875.580228630 Eh
Zero-point correction 0.146802 Eh
Thermal correction to Energy 0.159144 Eh
Thermal correction to Enthalpy 0.160088 Eh
Thermal correction to Gibbs Free Energy 0.107480 Eh
Sum of electronic and zero-point Energies -875.433427 Eh
Sum of electronic and thermal Energies -875.421085 Eh
Sum of electronic and thermal Enthalpies -875.420140 Eh
Sum of electronic and thermal Free Energies -875.472749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8267 -4.1917 0.0000 5.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6308 -84.2003 -87.1160 -18.4047 0.0003 -0.0002

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