GENERAL INFO

Title: 000011632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 F 2 O 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: -588.641628427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.5333 0.0002 3.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2103 -67.2176 -68.1205 0.0010 21.4493 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -588.641636514 Eh
Zero-point correction 0.231138 Eh
Thermal correction to Energy 0.244970 Eh
Thermal correction to Enthalpy 0.245914 Eh
Thermal correction to Gibbs Free Energy 0.187449 Eh
Sum of electronic and zero-point Energies -588.410499 Eh
Sum of electronic and thermal Energies -588.396667 Eh
Sum of electronic and thermal Enthalpies -588.395722 Eh
Sum of electronic and thermal Free Energies -588.454187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.5333 -0.0002 3.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8660 -67.4535 -67.4641 -0.0008 21.3918 0.0000

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