GENERAL INFO

Title: 000179317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 Cl 1 F 9 N 2 O 1 S 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: -2476.67266106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7931 -0.1714 0.6672 1.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9606 -186.7981 -173.7461 12.1233 5.1488 1.1844

JOB |

Energies

Energy Value Units
SCF Done: -2476.67262889 Eh
Zero-point correction 0.186316 Eh
Thermal correction to Energy 0.211941 Eh
Thermal correction to Enthalpy 0.212886 Eh
Thermal correction to Gibbs Free Energy 0.126130 Eh
Sum of electronic and zero-point Energies -2476.486312 Eh
Sum of electronic and thermal Energies -2476.460687 Eh
Sum of electronic and thermal Enthalpies -2476.459743 Eh
Sum of electronic and thermal Free Energies -2476.546499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8000 -0.1446 0.6558 1.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8994 -186.0293 -173.6403 11.2610 6.1148 0.6464

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