GENERAL INFO

Title: 000251978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClFNO2
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: -1342.15065078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3869 4.0047 -0.7161 4.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6193 -128.8506 -120.7474 3.1164 -0.5101 0.2935

JOB |

Energies

Energy Value Units
SCF Done: -1342.15063131 Eh
Zero-point correction 0.223765 Eh
Thermal correction to Energy 0.240582 Eh
Thermal correction to Enthalpy 0.241526 Eh
Thermal correction to Gibbs Free Energy 0.178535 Eh
Sum of electronic and zero-point Energies -1341.926866 Eh
Sum of electronic and thermal Energies -1341.910049 Eh
Sum of electronic and thermal Enthalpies -1341.909105 Eh
Sum of electronic and thermal Free Energies -1341.972096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6392 3.8699 0.5540 4.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6735 -129.9284 -120.7230 -0.9287 -0.2819 0.0220

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