GENERAL INFO

Title: 000187611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111423
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: -1021.31637290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3209 -2.1437 0.3063 2.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0152 -125.8916 -134.3091 -6.2864 -6.5270 -3.2227

JOB |

Energies

Energy Value Units
SCF Done: -1021.31634521 Eh
Zero-point correction 0.313431 Eh
Thermal correction to Energy 0.332700 Eh
Thermal correction to Enthalpy 0.333644 Eh
Thermal correction to Gibbs Free Energy 0.267205 Eh
Sum of electronic and zero-point Energies -1021.002914 Eh
Sum of electronic and thermal Energies -1020.983645 Eh
Sum of electronic and thermal Enthalpies -1020.982701 Eh
Sum of electronic and thermal Free Energies -1021.049140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2813 2.1582 0.3699 2.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3397 -125.7485 -133.6726 -6.5128 5.9146 3.0832

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