GENERAL INFO

Title: 000009612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -372.637599840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2459 -1.7280 -1.2647 2.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7599 -49.2875 -48.5325 -5.8359 -4.8956 -1.1285

JOB |

Energies

Energy Value Units
SCF Done: -372.637599696 Eh
Zero-point correction 0.159694 Eh
Thermal correction to Energy 0.169520 Eh
Thermal correction to Enthalpy 0.170464 Eh
Thermal correction to Gibbs Free Energy 0.123544 Eh
Sum of electronic and zero-point Energies -372.477906 Eh
Sum of electronic and thermal Energies -372.468080 Eh
Sum of electronic and thermal Enthalpies -372.467136 Eh
Sum of electronic and thermal Free Energies -372.514056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2310 1.7406 1.2501 2.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9722 -49.2587 -48.4398 5.4812 4.5290 -1.0569

Report data Creative Commons License
This HTML file Creative Commons License