GENERAL INFO

Title: 000135870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 F 13 N 2 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: -2095.96139971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5981 2.0807 1.3311 5.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0966 -174.1933 -176.9661 1.1470 -6.2807 -1.9808

JOB |

Energies

Energy Value Units
SCF Done: -2095.96135726 Eh
Zero-point correction 0.264235 Eh
Thermal correction to Energy 0.296629 Eh
Thermal correction to Enthalpy 0.297573 Eh
Thermal correction to Gibbs Free Energy 0.195107 Eh
Sum of electronic and zero-point Energies -2095.697122 Eh
Sum of electronic and thermal Energies -2095.664728 Eh
Sum of electronic and thermal Enthalpies -2095.663784 Eh
Sum of electronic and thermal Free Energies -2095.766251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9852 -0.8891 -1.2665 5.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3981 -168.7150 -178.5716 -5.3100 -2.8121 0.0375

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