GENERAL INFO

Title: 000256085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17F2N3O2
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: -1018.69980627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9033 -0.7310 -0.9768 1.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2869 -108.3378 -122.0100 16.8850 7.3322 5.4960

JOB |

Energies

Energy Value Units
SCF Done: -1018.69981483 Eh
Zero-point correction 0.289476 Eh
Thermal correction to Energy 0.310215 Eh
Thermal correction to Enthalpy 0.311159 Eh
Thermal correction to Gibbs Free Energy 0.235890 Eh
Sum of electronic and zero-point Energies -1018.410338 Eh
Sum of electronic and thermal Energies -1018.389600 Eh
Sum of electronic and thermal Enthalpies -1018.388655 Eh
Sum of electronic and thermal Free Energies -1018.463925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9070 0.8223 0.8975 1.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7305 -109.2691 -121.7121 -17.4264 -6.8954 5.1311

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