GENERAL INFO

Title: 000186904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17FO
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: -984.252093624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2607 1.3569 -2.4241 2.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7746 -131.7699 -138.1375 -10.3914 -0.3027 -2.5104

JOB |

Energies

Energy Value Units
SCF Done: -984.252080495 Eh
Zero-point correction 0.314864 Eh
Thermal correction to Energy 0.334099 Eh
Thermal correction to Enthalpy 0.335043 Eh
Thermal correction to Gibbs Free Energy 0.266238 Eh
Sum of electronic and zero-point Energies -983.937217 Eh
Sum of electronic and thermal Energies -983.917982 Eh
Sum of electronic and thermal Enthalpies -983.917038 Eh
Sum of electronic and thermal Free Energies -983.985843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0511 1.4426 2.3874 2.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5665 -139.1511 -133.3970 4.6791 -5.2250 -0.7977

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