GENERAL INFO

Title: 000103564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 4 Cl 1 F 19 O 3 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: -3589.80246226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0256 -0.6517 1.0249 2.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.0834 -254.8646 -236.2606 -12.4311 1.3333 -1.8720

JOB |

Energies

Energy Value Units
SCF Done: -3589.80234244 Eh
Zero-point correction 0.196351 Eh
Thermal correction to Energy 0.234494 Eh
Thermal correction to Enthalpy 0.235438 Eh
Thermal correction to Gibbs Free Energy 0.125623 Eh
Sum of electronic and zero-point Energies -3589.605991 Eh
Sum of electronic and thermal Energies -3589.567849 Eh
Sum of electronic and thermal Enthalpies -3589.566904 Eh
Sum of electronic and thermal Free Energies -3589.676719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0460 0.3453 -1.1297 2.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.5756 -253.4242 -236.1530 8.5963 -3.5234 0.6920

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