GENERAL INFO

Title: 000256324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162948
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: -1330.34873872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7693 2.2997 -0.7144 6.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9267 -99.7730 -108.3065 -6.9093 -1.8257 -3.8223

JOB |

Energies

Energy Value Units
SCF Done: -1330.34873750 Eh
Zero-point correction 0.192110 Eh
Thermal correction to Energy 0.207752 Eh
Thermal correction to Enthalpy 0.208696 Eh
Thermal correction to Gibbs Free Energy 0.146325 Eh
Sum of electronic and zero-point Energies -1330.156627 Eh
Sum of electronic and thermal Energies -1330.140986 Eh
Sum of electronic and thermal Enthalpies -1330.140041 Eh
Sum of electronic and thermal Free Energies -1330.202413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8620 1.9288 -1.0005 6.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5939 -100.2697 -107.4386 -7.3669 -0.7262 -4.3983

Report data Creative Commons License
This HTML file Creative Commons License