GENERAL INFO

Title: 000129202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 8
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: -713.397747639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0842 4.3620 -2.2814 4.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9462 -71.8364 -88.5494 2.9824 4.5858 -10.4021

JOB |

Energies

Energy Value Units
SCF Done: -713.397713711 Eh
Zero-point correction 0.253125 Eh
Thermal correction to Energy 0.271253 Eh
Thermal correction to Enthalpy 0.272197 Eh
Thermal correction to Gibbs Free Energy 0.206160 Eh
Sum of electronic and zero-point Energies -713.144588 Eh
Sum of electronic and thermal Energies -713.126461 Eh
Sum of electronic and thermal Enthalpies -713.125517 Eh
Sum of electronic and thermal Free Energies -713.191554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2266 -4.8589 0.7614 4.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1803 -68.4097 -93.9032 0.3825 -0.0101 -3.1688

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