GENERAL INFO

Title: 000020249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 F 2 N 2 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: -964.648121017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0663 0.7876 1.4478 1.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3873 -106.2373 -108.5435 -1.2122 -8.7801 11.4353

JOB |

Energies

Energy Value Units
SCF Done: -964.648171617 Eh
Zero-point correction 0.297265 Eh
Thermal correction to Energy 0.317318 Eh
Thermal correction to Enthalpy 0.318263 Eh
Thermal correction to Gibbs Free Energy 0.245183 Eh
Sum of electronic and zero-point Energies -964.350907 Eh
Sum of electronic and thermal Energies -964.330853 Eh
Sum of electronic and thermal Enthalpies -964.329909 Eh
Sum of electronic and thermal Free Energies -964.402989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 0.6014 -1.5364 1.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6306 -109.1366 -106.3373 0.8589 -10.0449 -11.2204

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