GENERAL INFO

Title: 000187237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Cl 2 F 5
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: -1955.69241243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5553 -5.4850 0.0360 7.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7976 -137.1937 -128.8933 3.5982 0.0008 -0.3266

JOB |

Energies

Energy Value Units
SCF Done: -1955.69237776 Eh
Zero-point correction 0.172943 Eh
Thermal correction to Energy 0.191444 Eh
Thermal correction to Enthalpy 0.192389 Eh
Thermal correction to Gibbs Free Energy 0.124089 Eh
Sum of electronic and zero-point Energies -1955.519435 Eh
Sum of electronic and thermal Energies -1955.500933 Eh
Sum of electronic and thermal Enthalpies -1955.499989 Eh
Sum of electronic and thermal Free Energies -1955.568289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0632 5.8593 -0.0679 7.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3531 -137.3131 -128.8824 -7.3333 0.0802 -0.1203

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