GENERAL INFO

Title: 000010464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 F 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: -532.108860363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4768 1.0942 0.0111 2.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5554 -77.6134 -75.3156 7.9980 0.1403 -0.0430

JOB |

Energies

Energy Value Units
SCF Done: -532.108860831 Eh
Zero-point correction 0.318281 Eh
Thermal correction to Energy 0.334472 Eh
Thermal correction to Enthalpy 0.335417 Eh
Thermal correction to Gibbs Free Energy 0.272447 Eh
Sum of electronic and zero-point Energies -531.790580 Eh
Sum of electronic and thermal Energies -531.774388 Eh
Sum of electronic and thermal Enthalpies -531.773444 Eh
Sum of electronic and thermal Free Energies -531.836414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4785 1.0905 0.0013 2.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5719 -77.5950 -75.3150 -7.9574 -0.0145 0.0006

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