GENERAL INFO

Title: 000206166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16FN5
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: -877.485223914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6698 0.0005 -0.0003 4.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8126 -89.1457 -114.5960 0.0026 0.0012 -0.7771

JOB |

Energies

Energy Value Units
SCF Done: -877.485227463 Eh
Zero-point correction 0.277059 Eh
Thermal correction to Energy 0.295975 Eh
Thermal correction to Enthalpy 0.296920 Eh
Thermal correction to Gibbs Free Energy 0.229171 Eh
Sum of electronic and zero-point Energies -877.208169 Eh
Sum of electronic and thermal Energies -877.189252 Eh
Sum of electronic and thermal Enthalpies -877.188308 Eh
Sum of electronic and thermal Free Energies -877.256057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6698 0.0000 0.0002 4.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7465 -89.1217 -114.6198 0.0000 -0.0008 0.0008

Report data Creative Commons License
This HTML file Creative Commons License