GENERAL INFO

Title: 000091677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 2 F 3 N 1 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: -1811.73612798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 -1.0746 1.5455 1.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2321 -124.6015 -126.5248 16.0225 -1.6170 2.2001

JOB |

Energies

Energy Value Units
SCF Done: -1811.73611686 Eh
Zero-point correction 0.200994 Eh
Thermal correction to Energy 0.217594 Eh
Thermal correction to Enthalpy 0.218539 Eh
Thermal correction to Gibbs Free Energy 0.154721 Eh
Sum of electronic and zero-point Energies -1811.535123 Eh
Sum of electronic and thermal Energies -1811.518522 Eh
Sum of electronic and thermal Enthalpies -1811.517578 Eh
Sum of electronic and thermal Free Energies -1811.581395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0520 -1.1526 -1.4872 1.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4352 -127.0211 -125.9277 -16.5883 0.1854 -2.3289

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