GENERAL INFO

Title: 000004387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 4 O 2
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: -723.481788518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1009 2.3524 0.1499 2.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1815 -84.2631 -91.1864 7.3611 -12.2704 0.7472

JOB |

Energies

Energy Value Units
SCF Done: -723.481750937 Eh
Zero-point correction 0.298055 Eh
Thermal correction to Energy 0.316095 Eh
Thermal correction to Enthalpy 0.317039 Eh
Thermal correction to Gibbs Free Energy 0.250207 Eh
Sum of electronic and zero-point Energies -723.183696 Eh
Sum of electronic and thermal Energies -723.165656 Eh
Sum of electronic and thermal Enthalpies -723.164712 Eh
Sum of electronic and thermal Free Energies -723.231544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1663 2.3186 0.1861 2.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7440 -84.4350 -91.5194 -5.7710 -13.2460 -0.1933

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