GENERAL INFO

Title: 000045181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -573.182694790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7198 -1.1149 -0.2677 2.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7967 -77.6037 -82.0740 -33.8754 -15.8684 -2.0477

JOB |

Energies

Energy Value Units
SCF Done: -573.182726928 Eh
Zero-point correction 0.290839 Eh
Thermal correction to Energy 0.307423 Eh
Thermal correction to Enthalpy 0.308367 Eh
Thermal correction to Gibbs Free Energy 0.243339 Eh
Sum of electronic and zero-point Energies -572.891888 Eh
Sum of electronic and thermal Energies -572.875304 Eh
Sum of electronic and thermal Enthalpies -572.874360 Eh
Sum of electronic and thermal Free Energies -572.939388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7232 1.1401 0.0545 2.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6999 -79.2974 -80.5762 -37.0253 5.6009 2.8200

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