GENERAL INFO

Title: 000175729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 F 1 O 3
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: -907.343588249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9108 -0.0071 -0.0012 6.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0032 -106.0935 -116.6922 0.4210 -0.0016 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -907.343586832 Eh
Zero-point correction 0.309361 Eh
Thermal correction to Energy 0.324798 Eh
Thermal correction to Enthalpy 0.325742 Eh
Thermal correction to Gibbs Free Energy 0.268381 Eh
Sum of electronic and zero-point Energies -907.034226 Eh
Sum of electronic and thermal Energies -907.018789 Eh
Sum of electronic and thermal Enthalpies -907.017845 Eh
Sum of electronic and thermal Free Energies -907.075206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9108 0.0230 -0.0001 6.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9052 -106.0953 -116.6922 -0.4134 -0.0002 0.0000

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