GENERAL INFO

Title: 000187266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -1021.30477023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3990 -0.5487 2.7291 2.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0133 -130.0271 -136.3247 -4.3258 -9.2881 -4.6576

JOB |

Energies

Energy Value Units
SCF Done: -1021.30479484 Eh
Zero-point correction 0.313195 Eh
Thermal correction to Energy 0.332605 Eh
Thermal correction to Enthalpy 0.333549 Eh
Thermal correction to Gibbs Free Energy 0.265073 Eh
Sum of electronic and zero-point Energies -1020.991600 Eh
Sum of electronic and thermal Energies -1020.972190 Eh
Sum of electronic and thermal Enthalpies -1020.971246 Eh
Sum of electronic and thermal Free Energies -1021.039722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4655 -0.6342 -2.7000 2.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6185 -129.0535 -136.4010 4.7955 -9.3582 3.6533

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