GENERAL INFO

Title: 000150240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 F 1 O 1
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: -866.510516670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9172 2.7901 0.0001 3.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9938 -106.8983 -121.8623 -0.0921 0.0004 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -866.510516946 Eh
Zero-point correction 0.232784 Eh
Thermal correction to Energy 0.247302 Eh
Thermal correction to Enthalpy 0.248246 Eh
Thermal correction to Gibbs Free Energy 0.191830 Eh
Sum of electronic and zero-point Energies -866.277733 Eh
Sum of electronic and thermal Energies -866.263215 Eh
Sum of electronic and thermal Enthalpies -866.262271 Eh
Sum of electronic and thermal Free Energies -866.318687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9167 -2.7904 -0.0001 3.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1206 -106.7178 -121.8623 0.1178 -0.0003 -0.0006

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