GENERAL INFO

Title: 000027634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 F 1 N 5
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: -876.299262701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8559 5.2843 -0.9155 6.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8143 -92.9151 -115.7956 14.6629 -0.3651 -0.4425

JOB |

Energies

Energy Value Units
SCF Done: -876.299325208 Eh
Zero-point correction 0.254103 Eh
Thermal correction to Energy 0.270376 Eh
Thermal correction to Enthalpy 0.271320 Eh
Thermal correction to Gibbs Free Energy 0.209076 Eh
Sum of electronic and zero-point Energies -876.045222 Eh
Sum of electronic and thermal Energies -876.028949 Eh
Sum of electronic and thermal Enthalpies -876.028005 Eh
Sum of electronic and thermal Free Energies -876.090249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2413 -5.0621 0.1189 6.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1695 -90.7835 -115.7085 -14.2494 -0.2848 -0.1728

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