GENERAL INFO

Title: 000077558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 F 3 N 1 O 4 P 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: -2318.62927938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0050 4.3331 1.8109 6.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6236 -146.9030 -167.6381 -0.7308 -13.4536 12.7132

JOB |

Energies

Energy Value Units
SCF Done: -2318.62923233 Eh
Zero-point correction 0.253626 Eh
Thermal correction to Energy 0.278861 Eh
Thermal correction to Enthalpy 0.279805 Eh
Thermal correction to Gibbs Free Energy 0.193072 Eh
Sum of electronic and zero-point Energies -2318.375607 Eh
Sum of electronic and thermal Energies -2318.350371 Eh
Sum of electronic and thermal Enthalpies -2318.349427 Eh
Sum of electronic and thermal Free Energies -2318.436161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3121 3.9467 -1.8174 6.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6531 -153.1384 -158.1176 -0.8122 -11.3018 -15.6637

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