GENERAL INFO

Title: 000276667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClF3N2O
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: -1330.34736645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9702 0.5166 -0.4499 4.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8738 -107.0238 -107.7563 -5.4978 -2.3788 4.2435

JOB |

Energies

Energy Value Units
SCF Done: -1330.34733525 Eh
Zero-point correction 0.192003 Eh
Thermal correction to Energy 0.207707 Eh
Thermal correction to Enthalpy 0.208652 Eh
Thermal correction to Gibbs Free Energy 0.145737 Eh
Sum of electronic and zero-point Energies -1330.155332 Eh
Sum of electronic and thermal Energies -1330.139628 Eh
Sum of electronic and thermal Enthalpies -1330.138684 Eh
Sum of electronic and thermal Free Energies -1330.201598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9218 0.8393 0.3811 4.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2743 -107.9753 -107.3614 5.0893 -2.8097 -3.9194

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