GENERAL INFO

Title: 000097599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -752.294776430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1885 2.5439 0.3302 4.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7990 -93.6746 -103.8975 -4.1759 -0.3197 1.4101

JOB |

Energies

Energy Value Units
SCF Done: -752.294757561 Eh
Zero-point correction 0.212284 Eh
Thermal correction to Energy 0.226491 Eh
Thermal correction to Enthalpy 0.227435 Eh
Thermal correction to Gibbs Free Energy 0.167781 Eh
Sum of electronic and zero-point Energies -752.082473 Eh
Sum of electronic and thermal Energies -752.068267 Eh
Sum of electronic and thermal Enthalpies -752.067322 Eh
Sum of electronic and thermal Free Energies -752.126976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1874 -2.5667 0.0032 4.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3356 -93.5366 -104.0909 4.3344 -0.0631 0.0459

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