GENERAL INFO

Title: 000098134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 4
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: -571.954087880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.0013 -3.2563 3.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6036 -70.6015 -85.8809 -0.0078 0.0073 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -571.954063067 Eh
Zero-point correction 0.274544 Eh
Thermal correction to Energy 0.285655 Eh
Thermal correction to Enthalpy 0.286599 Eh
Thermal correction to Gibbs Free Energy 0.238871 Eh
Sum of electronic and zero-point Energies -571.679519 Eh
Sum of electronic and thermal Energies -571.668408 Eh
Sum of electronic and thermal Enthalpies -571.667464 Eh
Sum of electronic and thermal Free Energies -571.715192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0016 3.2567 3.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5980 -70.6078 -86.1378 -0.0059 0.0034 -0.0048

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