GENERAL INFO

Title: 000146738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78466
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: -713.383169384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1553 -4.8756 0.0311 4.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2578 -57.2091 -90.0973 -0.7147 -9.2779 -0.0489

JOB |

Energies

Energy Value Units
SCF Done: -713.383184119 Eh
Zero-point correction 0.254245 Eh
Thermal correction to Energy 0.271585 Eh
Thermal correction to Enthalpy 0.272529 Eh
Thermal correction to Gibbs Free Energy 0.208051 Eh
Sum of electronic and zero-point Energies -713.128939 Eh
Sum of electronic and thermal Energies -713.111599 Eh
Sum of electronic and thermal Enthalpies -713.110655 Eh
Sum of electronic and thermal Free Energies -713.175133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1805 -4.8745 0.0590 4.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6937 -57.9579 -90.6537 -0.8576 -9.1386 -0.3153

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