GENERAL INFO

Title: 000071713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 2 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: -1007.49485820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2220 -0.8467 2.7701 3.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7747 -111.8632 -122.0155 5.7352 8.5977 7.6059

JOB |

Energies

Energy Value Units
SCF Done: -1007.49481379 Eh
Zero-point correction 0.307204 Eh
Thermal correction to Energy 0.327786 Eh
Thermal correction to Enthalpy 0.328730 Eh
Thermal correction to Gibbs Free Energy 0.256939 Eh
Sum of electronic and zero-point Energies -1007.187610 Eh
Sum of electronic and thermal Energies -1007.167028 Eh
Sum of electronic and thermal Enthalpies -1007.166084 Eh
Sum of electronic and thermal Free Energies -1007.237875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3546 0.7868 -2.7254 3.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5208 -111.7257 -121.5860 -5.6265 -7.7986 7.7717

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