GENERAL INFO

Title: 000009761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -334.629367310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1469 2.3644 0.6425 2.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4878 -46.1425 -41.1372 -7.5366 -1.3957 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -334.629369568 Eh
Zero-point correction 0.155280 Eh
Thermal correction to Energy 0.163939 Eh
Thermal correction to Enthalpy 0.164884 Eh
Thermal correction to Gibbs Free Energy 0.120904 Eh
Sum of electronic and zero-point Energies -334.474089 Eh
Sum of electronic and thermal Energies -334.465430 Eh
Sum of electronic and thermal Enthalpies -334.464486 Eh
Sum of electronic and thermal Free Energies -334.508465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1449 -2.3973 0.5068 2.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4416 -46.1159 -41.1307 -7.3565 0.8939 -0.3710

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