GENERAL INFO

Title: 000293484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7F6NO2
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: -1188.25395987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3010 0.1304 -0.8638 6.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1344 -111.3440 -113.8338 -8.5603 -4.9100 -1.4333

JOB |

Energies

Energy Value Units
SCF Done: -1188.25388213 Eh
Zero-point correction 0.161490 Eh
Thermal correction to Energy 0.178885 Eh
Thermal correction to Enthalpy 0.179830 Eh
Thermal correction to Gibbs Free Energy 0.113110 Eh
Sum of electronic and zero-point Energies -1188.092392 Eh
Sum of electronic and thermal Energies -1188.074997 Eh
Sum of electronic and thermal Enthalpies -1188.074052 Eh
Sum of electronic and thermal Free Energies -1188.140772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2722 -0.5503 -0.9069 6.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8333 -111.5298 -114.0292 -6.9987 6.9112 1.1093

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