GENERAL INFO

Title: 000067688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 F 1 N 1 O 2
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: -994.744206293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1301 -1.7332 0.0015 2.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8553 -63.7121 -68.3429 -0.4953 0.0050 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -994.744229739 Eh
Zero-point correction 0.082124 Eh
Thermal correction to Energy 0.091283 Eh
Thermal correction to Enthalpy 0.092227 Eh
Thermal correction to Gibbs Free Energy 0.046594 Eh
Sum of electronic and zero-point Energies -994.662106 Eh
Sum of electronic and thermal Energies -994.652947 Eh
Sum of electronic and thermal Enthalpies -994.652003 Eh
Sum of electronic and thermal Free Energies -994.697636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8356 2.0429 -0.0015 2.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1990 -63.7297 -68.3431 4.4516 -0.0050 0.0017

Report data Creative Commons License
This HTML file Creative Commons License