GENERAL INFO

Title: 000186264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -942.837637686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4084 -2.3806 0.3155 3.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6927 -110.3881 -125.5803 -3.2849 1.6344 1.7254

JOB |

Energies

Energy Value Units
SCF Done: -942.837567664 Eh
Zero-point correction 0.259056 Eh
Thermal correction to Energy 0.275162 Eh
Thermal correction to Enthalpy 0.276106 Eh
Thermal correction to Gibbs Free Energy 0.216211 Eh
Sum of electronic and zero-point Energies -942.578511 Eh
Sum of electronic and thermal Energies -942.562406 Eh
Sum of electronic and thermal Enthalpies -942.561462 Eh
Sum of electronic and thermal Free Energies -942.621356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5214 -2.2389 -0.4443 3.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6954 -109.4602 -125.7383 2.7521 1.0786 -1.6683

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