GENERAL INFO

Title: 000194237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 F 1 O 10
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: -1320.38040739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7706 3.0135 -1.0696 4.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4472 -150.7273 -142.2439 -4.5331 -3.3585 3.9558

JOB |

Energies

Energy Value Units
SCF Done: -1320.38035566 Eh
Zero-point correction 0.345463 Eh
Thermal correction to Energy 0.369711 Eh
Thermal correction to Enthalpy 0.370655 Eh
Thermal correction to Gibbs Free Energy 0.289370 Eh
Sum of electronic and zero-point Energies -1320.034893 Eh
Sum of electronic and thermal Energies -1320.010645 Eh
Sum of electronic and thermal Enthalpies -1320.009701 Eh
Sum of electronic and thermal Free Energies -1320.090985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9215 -2.9413 0.8465 4.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4273 -150.5109 -142.0970 5.0375 3.1599 3.5487

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