GENERAL INFO

Title: 000148961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 6 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: -1175.85527011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5276 -3.6969 -0.3593 4.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7400 -152.2546 -151.4832 -7.9385 13.3598 -11.8624

JOB |

Energies

Energy Value Units
SCF Done: -1175.85520497 Eh
Zero-point correction 0.393328 Eh
Thermal correction to Energy 0.419278 Eh
Thermal correction to Enthalpy 0.420223 Eh
Thermal correction to Gibbs Free Energy 0.335154 Eh
Sum of electronic and zero-point Energies -1175.461877 Eh
Sum of electronic and thermal Energies -1175.435927 Eh
Sum of electronic and thermal Enthalpies -1175.434982 Eh
Sum of electronic and thermal Free Energies -1175.520051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2554 -3.8028 0.3057 4.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4221 -153.8149 -150.5259 4.9482 14.7530 11.6293

Report data Creative Commons License
This HTML file Creative Commons License