GENERAL INFO

Title: 000115707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 6
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: -721.763755120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6712 0.5604 -2.6963 8.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3452 -96.0021 -92.0291 4.6581 -3.1990 -2.7103

JOB |

Energies

Energy Value Units
SCF Done: -721.763791131 Eh
Zero-point correction 0.327672 Eh
Thermal correction to Energy 0.346401 Eh
Thermal correction to Enthalpy 0.347345 Eh
Thermal correction to Gibbs Free Energy 0.281068 Eh
Sum of electronic and zero-point Energies -721.436120 Eh
Sum of electronic and thermal Energies -721.417390 Eh
Sum of electronic and thermal Enthalpies -721.416446 Eh
Sum of electronic and thermal Free Energies -721.482724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6435 0.7971 -2.7152 8.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9963 -95.5252 -92.2835 5.3297 -2.7363 -3.0915

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