GENERAL INFO

Title: 000183132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 F 3 N 4 O 6
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: -2005.53693552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1107 -2.3672 -1.0646 4.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2124 -184.2852 -187.0296 -3.4225 10.3853 -13.8145

JOB |

Energies

Energy Value Units
SCF Done: -2005.53691514 Eh
Zero-point correction 0.246906 Eh
Thermal correction to Energy 0.272749 Eh
Thermal correction to Enthalpy 0.273693 Eh
Thermal correction to Gibbs Free Energy 0.188331 Eh
Sum of electronic and zero-point Energies -2005.290009 Eh
Sum of electronic and thermal Energies -2005.264166 Eh
Sum of electronic and thermal Enthalpies -2005.263222 Eh
Sum of electronic and thermal Free Energies -2005.348585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3985 1.6951 -1.1913 4.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2281 -195.9480 -176.0749 -11.6111 -3.7403 7.5040

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