GENERAL INFO

Title: 000186230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Cl 2 F 3 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: -1831.31730835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5776 4.6278 -4.8099 7.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4385 -122.7144 -131.6450 -10.1555 -6.0297 -0.0303

JOB |

Energies

Energy Value Units
SCF Done: -1831.31723321 Eh
Zero-point correction 0.170490 Eh
Thermal correction to Energy 0.188149 Eh
Thermal correction to Enthalpy 0.189093 Eh
Thermal correction to Gibbs Free Energy 0.120405 Eh
Sum of electronic and zero-point Energies -1831.146743 Eh
Sum of electronic and thermal Energies -1831.129084 Eh
Sum of electronic and thermal Enthalpies -1831.128140 Eh
Sum of electronic and thermal Free Energies -1831.196829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9811 6.2767 2.8051 7.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2907 -122.9882 -126.9112 5.2918 -11.8911 -2.5995

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