GENERAL INFO

Title: 000034926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -725.283156034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1086 -6.1402 -0.0031 6.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7061 -102.7997 -90.1952 0.5171 -0.0177 -0.0319

JOB |

Energies

Energy Value Units
SCF Done: -725.283153973 Eh
Zero-point correction 0.254663 Eh
Thermal correction to Energy 0.270847 Eh
Thermal correction to Enthalpy 0.271792 Eh
Thermal correction to Gibbs Free Energy 0.210580 Eh
Sum of electronic and zero-point Energies -725.028491 Eh
Sum of electronic and thermal Energies -725.012307 Eh
Sum of electronic and thermal Enthalpies -725.011362 Eh
Sum of electronic and thermal Free Energies -725.072574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -6.1411 0.0084 6.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7088 -104.4291 -90.1844 0.0086 -0.4324 -0.0023

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