GENERAL INFO

Title: 000175733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 F 3 O 3
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: -1144.93101852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2199 -0.1268 -0.0016 9.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7619 -122.8942 -133.9447 1.3041 -0.0009 0.0117

JOB |

Energies

Energy Value Units
SCF Done: -1144.93101847 Eh
Zero-point correction 0.320883 Eh
Thermal correction to Energy 0.339387 Eh
Thermal correction to Enthalpy 0.340331 Eh
Thermal correction to Gibbs Free Energy 0.273984 Eh
Sum of electronic and zero-point Energies -1144.610135 Eh
Sum of electronic and thermal Energies -1144.591632 Eh
Sum of electronic and thermal Enthalpies -1144.590687 Eh
Sum of electronic and thermal Free Energies -1144.657035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2199 0.1275 -0.0002 9.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5873 -122.8928 -133.9448 -1.2528 0.0008 -0.0001

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