GENERAL INFO

Title: 000266328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3O2
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: -782.383524816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9177 -2.2783 -2.3443 3.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4132 -114.5434 -109.3211 14.4749 18.0066 -10.8211

JOB |

Energies

Energy Value Units
SCF Done: -782.383397408 Eh
Zero-point correction 0.301015 Eh
Thermal correction to Energy 0.319172 Eh
Thermal correction to Enthalpy 0.320116 Eh
Thermal correction to Gibbs Free Energy 0.252650 Eh
Sum of electronic and zero-point Energies -782.082383 Eh
Sum of electronic and thermal Energies -782.064226 Eh
Sum of electronic and thermal Enthalpies -782.063281 Eh
Sum of electronic and thermal Free Energies -782.130747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9549 2.9635 1.3547 3.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8832 -115.8303 -105.4434 21.8852 8.3037 -7.7120

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