GENERAL INFO

Title: 000067821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 1 F 17 O 2
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: -2189.19182242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1247 -1.3069 1.6005 2.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0852 -160.7522 -159.9308 -7.8795 8.4266 -4.8389

JOB |

Energies

Energy Value Units
SCF Done: -2189.19183760 Eh
Zero-point correction 0.111928 Eh
Thermal correction to Energy 0.139639 Eh
Thermal correction to Enthalpy 0.140583 Eh
Thermal correction to Gibbs Free Energy 0.053438 Eh
Sum of electronic and zero-point Energies -2189.079909 Eh
Sum of electronic and thermal Energies -2189.052199 Eh
Sum of electronic and thermal Enthalpies -2189.051254 Eh
Sum of electronic and thermal Free Energies -2189.138399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0983 -1.1841 -1.7267 2.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2662 -161.4003 -158.9305 7.3605 9.2506 4.8800

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