GENERAL INFO

Title: 000140723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 F 1 O 2
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: -676.429771136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0533 -1.9886 -1.0112 3.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3162 -86.0224 -76.7117 -1.8772 1.9550 -3.0496

JOB |

Energies

Energy Value Units
SCF Done: -676.429762872 Eh
Zero-point correction 0.214939 Eh
Thermal correction to Energy 0.229297 Eh
Thermal correction to Enthalpy 0.230242 Eh
Thermal correction to Gibbs Free Energy 0.169423 Eh
Sum of electronic and zero-point Energies -676.214824 Eh
Sum of electronic and thermal Energies -676.200465 Eh
Sum of electronic and thermal Enthalpies -676.199521 Eh
Sum of electronic and thermal Free Energies -676.260340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0672 2.0099 0.9235 3.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3995 -82.8758 -79.6461 0.1062 -2.7649 -5.3198

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