GENERAL INFO

Title: 000186407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110452
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: -1021.33188256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5825 -1.7979 -0.1004 1.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6207 -133.3093 -142.3777 6.4739 4.3114 -3.6594

JOB |

Energies

Energy Value Units
SCF Done: -1021.33188898 Eh
Zero-point correction 0.313598 Eh
Thermal correction to Energy 0.333194 Eh
Thermal correction to Enthalpy 0.334139 Eh
Thermal correction to Gibbs Free Energy 0.267235 Eh
Sum of electronic and zero-point Energies -1021.018291 Eh
Sum of electronic and thermal Energies -1020.998695 Eh
Sum of electronic and thermal Enthalpies -1020.997750 Eh
Sum of electronic and thermal Free Energies -1021.064654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5731 -1.7992 -0.1297 1.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2560 -133.1932 -142.6793 6.1394 3.1961 -3.8420

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