GENERAL INFO

Title: 000064281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 F 5 N 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: -1057.74898077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9928 -0.2301 -1.5692 5.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0042 -111.2835 -111.5551 -1.3733 -2.0274 -1.0288

JOB |

Energies

Energy Value Units
SCF Done: -1057.74876635 Eh
Zero-point correction 0.272821 Eh
Thermal correction to Energy 0.288439 Eh
Thermal correction to Enthalpy 0.289384 Eh
Thermal correction to Gibbs Free Energy 0.229881 Eh
Sum of electronic and zero-point Energies -1057.475945 Eh
Sum of electronic and thermal Energies -1057.460327 Eh
Sum of electronic and thermal Enthalpies -1057.459383 Eh
Sum of electronic and thermal Free Energies -1057.518885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9870 0.6121 1.4832 5.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7939 -111.9141 -110.8746 1.7909 1.3768 -0.8474

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