GENERAL INFO

Title: 000002319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 F 3 N 3 O 4
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: -1268.01879958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4674 0.4431 -0.0038 4.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2866 -157.1775 -133.3901 1.2052 0.0812 0.1702

JOB |

Energies

Energy Value Units
SCF Done: -1268.01879516 Eh
Zero-point correction 0.286981 Eh
Thermal correction to Energy 0.310536 Eh
Thermal correction to Enthalpy 0.311480 Eh
Thermal correction to Gibbs Free Energy 0.231263 Eh
Sum of electronic and zero-point Energies -1267.731814 Eh
Sum of electronic and thermal Energies -1267.708259 Eh
Sum of electronic and thermal Enthalpies -1267.707315 Eh
Sum of electronic and thermal Free Energies -1267.787532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3165 1.2305 -0.1039 4.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3744 -149.9871 -140.0099 -3.1569 -2.2664 -10.4392

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