GENERAL INFO

Title: 000051853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 F 3 N 3 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: -1004.69273155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5411 2.9022 -3.3559 5.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6333 -110.4788 -111.6365 8.0498 1.7072 -2.0263

JOB |

Energies

Energy Value Units
SCF Done: -1004.69272877 Eh
Zero-point correction 0.271826 Eh
Thermal correction to Energy 0.290940 Eh
Thermal correction to Enthalpy 0.291885 Eh
Thermal correction to Gibbs Free Energy 0.221275 Eh
Sum of electronic and zero-point Energies -1004.420902 Eh
Sum of electronic and thermal Energies -1004.401788 Eh
Sum of electronic and thermal Enthalpies -1004.400844 Eh
Sum of electronic and thermal Free Energies -1004.471454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7719 3.8516 1.7785 5.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8040 -107.6321 -113.3419 -5.8815 5.2897 1.6451

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