GENERAL INFO

Title: 000186283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1018.94171322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9814 -1.6480 0.5502 3.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2456 -121.9708 -134.4765 -7.1194 -1.0412 -3.8468

JOB |

Energies

Energy Value Units
SCF Done: -1018.94170706 Eh
Zero-point correction 0.271174 Eh
Thermal correction to Energy 0.288216 Eh
Thermal correction to Enthalpy 0.289160 Eh
Thermal correction to Gibbs Free Energy 0.227439 Eh
Sum of electronic and zero-point Energies -1018.670534 Eh
Sum of electronic and thermal Energies -1018.653491 Eh
Sum of electronic and thermal Enthalpies -1018.652547 Eh
Sum of electronic and thermal Free Energies -1018.714268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9904 -1.6507 0.4885 3.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5236 -121.6350 -134.5418 -7.6056 -0.9502 -3.6421

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