GENERAL INFO

Title: 000138072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 2 N 1 O 1
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: -637.982139218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6781 2.3320 -1.6962 3.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4985 -68.4978 -71.9452 11.7898 -4.6736 0.0266

JOB |

Energies

Energy Value Units
SCF Done: -637.982161209 Eh
Zero-point correction 0.135198 Eh
Thermal correction to Energy 0.146363 Eh
Thermal correction to Enthalpy 0.147307 Eh
Thermal correction to Gibbs Free Energy 0.097270 Eh
Sum of electronic and zero-point Energies -637.846963 Eh
Sum of electronic and thermal Energies -637.835799 Eh
Sum of electronic and thermal Enthalpies -637.834854 Eh
Sum of electronic and thermal Free Energies -637.884892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4323 2.1610 -2.1003 3.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9609 -71.0875 -71.8362 8.9051 -6.4829 0.2983

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