GENERAL INFO

Title: 000186412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110445
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: -1021.33566894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8333 0.2318 -1.3389 2.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6356 -132.8503 -136.4278 -14.8854 5.7555 -1.2798

JOB |

Energies

Energy Value Units
SCF Done: -1021.33562851 Eh
Zero-point correction 0.314435 Eh
Thermal correction to Energy 0.333517 Eh
Thermal correction to Enthalpy 0.334461 Eh
Thermal correction to Gibbs Free Energy 0.268591 Eh
Sum of electronic and zero-point Energies -1021.021193 Eh
Sum of electronic and thermal Energies -1021.002112 Eh
Sum of electronic and thermal Enthalpies -1021.001168 Eh
Sum of electronic and thermal Free Energies -1021.067038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8240 -0.1352 1.3649 2.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0875 -131.2114 -136.5394 15.1966 -5.4641 -1.4194

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