GENERAL INFO

Title: 000157221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 F 24 O 3
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: -3038.14452053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8808 0.1149 0.0837 0.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9142 -213.8314 -214.1209 -0.3695 -0.3395 0.1065

JOB |

Energies

Energy Value Units
SCF Done: -3038.14457576 Eh
Zero-point correction 0.134327 Eh
Thermal correction to Energy 0.172588 Eh
Thermal correction to Enthalpy 0.173532 Eh
Thermal correction to Gibbs Free Energy 0.056523 Eh
Sum of electronic and zero-point Energies -3038.010249 Eh
Sum of electronic and thermal Energies -3037.971988 Eh
Sum of electronic and thermal Enthalpies -3037.971044 Eh
Sum of electronic and thermal Free Energies -3038.088053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8800 -0.0933 0.1133 0.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9162 -213.9134 -214.0424 -0.2687 0.4298 -0.1645

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