GENERAL INFO

Title: 000255707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClFO4
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: -1476.35244082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2270 2.4652 -1.0169 6.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8189 -126.1822 -135.4844 6.0319 -2.9013 -4.9799

JOB |

Energies

Energy Value Units
SCF Done: -1476.35246595 Eh
Zero-point correction 0.240810 Eh
Thermal correction to Energy 0.260895 Eh
Thermal correction to Enthalpy 0.261840 Eh
Thermal correction to Gibbs Free Energy 0.190108 Eh
Sum of electronic and zero-point Energies -1476.111656 Eh
Sum of electronic and thermal Energies -1476.091570 Eh
Sum of electronic and thermal Enthalpies -1476.090626 Eh
Sum of electronic and thermal Free Energies -1476.162358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2415 2.6320 0.0016 6.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7235 -123.4722 -137.6530 -5.1459 -0.0223 -0.1031

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