GENERAL INFO

Title: 000009546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 F 1 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: -567.991592614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6558 -1.2701 1.3504 1.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1259 -74.7712 -72.8077 -6.1066 -9.8341 -1.5855

JOB |

Energies

Energy Value Units
SCF Done: -567.991585596 Eh
Zero-point correction 0.294792 Eh
Thermal correction to Energy 0.310726 Eh
Thermal correction to Enthalpy 0.311670 Eh
Thermal correction to Gibbs Free Energy 0.249074 Eh
Sum of electronic and zero-point Energies -567.696793 Eh
Sum of electronic and thermal Energies -567.680860 Eh
Sum of electronic and thermal Enthalpies -567.679915 Eh
Sum of electronic and thermal Free Energies -567.742511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6613 1.3135 1.3055 1.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0489 -74.6667 -73.0088 -5.7403 10.2354 1.6494

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