GENERAL INFO

Title: 000011581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 F 2 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: -819.619456743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4381 -2.1918 -3.3585 4.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7490 -108.3396 -96.0969 6.3208 -1.9247 -0.7908

JOB |

Energies

Energy Value Units
SCF Done: -819.619453746 Eh
Zero-point correction 0.324212 Eh
Thermal correction to Energy 0.344042 Eh
Thermal correction to Enthalpy 0.344986 Eh
Thermal correction to Gibbs Free Energy 0.270396 Eh
Sum of electronic and zero-point Energies -819.295242 Eh
Sum of electronic and thermal Energies -819.275412 Eh
Sum of electronic and thermal Enthalpies -819.274468 Eh
Sum of electronic and thermal Free Energies -819.349058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4347 -2.2288 3.3344 4.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6593 -108.2951 -95.9791 -6.1410 -2.1595 0.5326

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