GENERAL INFO

Title: 000137283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -448.829304398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0741 1.7342 0.0001 1.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0595 -60.1888 -62.6460 0.1381 0.0013 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -448.829323701 Eh
Zero-point correction 0.173369 Eh
Thermal correction to Energy 0.183156 Eh
Thermal correction to Enthalpy 0.184100 Eh
Thermal correction to Gibbs Free Energy 0.138022 Eh
Sum of electronic and zero-point Energies -448.655955 Eh
Sum of electronic and thermal Energies -448.646168 Eh
Sum of electronic and thermal Enthalpies -448.645224 Eh
Sum of electronic and thermal Free Energies -448.691302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0305 -1.7355 0.0004 1.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0495 -60.1235 -62.6463 -0.2807 0.0007 -0.0003

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