GENERAL INFO

Title: 000027778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -681.412686766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2933 0.2980 0.0070 0.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9317 -77.0746 -93.3601 0.0382 -0.0539 -0.0645

JOB |

Energies

Energy Value Units
SCF Done: -681.412683828 Eh
Zero-point correction 0.279877 Eh
Thermal correction to Energy 0.297116 Eh
Thermal correction to Enthalpy 0.298061 Eh
Thermal correction to Gibbs Free Energy 0.232571 Eh
Sum of electronic and zero-point Energies -681.132807 Eh
Sum of electronic and thermal Energies -681.115567 Eh
Sum of electronic and thermal Enthalpies -681.114623 Eh
Sum of electronic and thermal Free Energies -681.180113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2914 0.3001 0.0070 0.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9469 -77.0928 -93.3599 0.0335 -0.0614 -0.0720

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