GENERAL INFO

Title: 000163145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 F 15 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: -2424.56378080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0074 -0.7211 2.2688 2.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0652 -169.2284 -156.5966 -1.4417 -0.3456 3.8335

JOB |

Energies

Energy Value Units
SCF Done: -2424.56373122 Eh
Zero-point correction 0.103772 Eh
Thermal correction to Energy 0.130908 Eh
Thermal correction to Enthalpy 0.131852 Eh
Thermal correction to Gibbs Free Energy 0.048500 Eh
Sum of electronic and zero-point Energies -2424.459959 Eh
Sum of electronic and thermal Energies -2424.432823 Eh
Sum of electronic and thermal Enthalpies -2424.431879 Eh
Sum of electronic and thermal Free Energies -2424.515231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0059 0.0758 -2.3794 2.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2205 -165.7461 -159.7736 1.1764 0.6175 -6.4910

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