GENERAL INFO

Title: 000295214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClFNO2
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: -1304.06905052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1590 -0.1283 -1.3146 2.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3223 -120.5509 -111.7218 -0.1997 -7.3328 1.7913

JOB |

Energies

Energy Value Units
SCF Done: -1304.06903832 Eh
Zero-point correction 0.218544 Eh
Thermal correction to Energy 0.235257 Eh
Thermal correction to Enthalpy 0.236201 Eh
Thermal correction to Gibbs Free Energy 0.171289 Eh
Sum of electronic and zero-point Energies -1303.850494 Eh
Sum of electronic and thermal Energies -1303.833781 Eh
Sum of electronic and thermal Enthalpies -1303.832837 Eh
Sum of electronic and thermal Free Energies -1303.897749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2345 -1.1876 0.0194 2.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7597 -110.8583 -120.8498 -5.8567 -0.0422 -0.0082

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