GENERAL INFO

Title: 000110031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 5
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: -628.394122635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7065 -1.8307 0.3295 5.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3102 -88.1950 -84.3608 6.2446 -16.8392 0.1383

JOB |

Energies

Energy Value Units
SCF Done: -628.394107708 Eh
Zero-point correction 0.306772 Eh
Thermal correction to Energy 0.325024 Eh
Thermal correction to Enthalpy 0.325969 Eh
Thermal correction to Gibbs Free Energy 0.256983 Eh
Sum of electronic and zero-point Energies -628.087336 Eh
Sum of electronic and thermal Energies -628.069083 Eh
Sum of electronic and thermal Enthalpies -628.068139 Eh
Sum of electronic and thermal Free Energies -628.137125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6909 1.8872 0.2111 5.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5605 -88.4118 -84.4007 8.2912 16.3917 0.0142

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