GENERAL INFO

Title: 000139795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 F 23 O 4
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: -3053.37869507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6939 3.8905 -0.2054 4.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9239 -216.8219 -222.7477 -25.2995 1.6321 -4.2272

JOB |

Energies

Energy Value Units
SCF Done: -3053.37867094 Eh
Zero-point correction 0.173757 Eh
Thermal correction to Energy 0.214262 Eh
Thermal correction to Enthalpy 0.215206 Eh
Thermal correction to Gibbs Free Energy 0.092473 Eh
Sum of electronic and zero-point Energies -3053.204914 Eh
Sum of electronic and thermal Energies -3053.164409 Eh
Sum of electronic and thermal Enthalpies -3053.163465 Eh
Sum of electronic and thermal Free Energies -3053.286198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6405 -3.7489 1.1867 4.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7198 -214.1190 -224.4563 -24.3773 7.3653 0.7056

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