GENERAL INFO

Title: 000092352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 3 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: -668.162919450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5548 0.6926 0.2024 1.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2922 -89.2954 -95.7677 4.3460 2.7857 -6.2979

JOB |

Energies

Energy Value Units
SCF Done: -668.162894710 Eh
Zero-point correction 0.281672 Eh
Thermal correction to Energy 0.298806 Eh
Thermal correction to Enthalpy 0.299751 Eh
Thermal correction to Gibbs Free Energy 0.233833 Eh
Sum of electronic and zero-point Energies -667.881223 Eh
Sum of electronic and thermal Energies -667.864088 Eh
Sum of electronic and thermal Enthalpies -667.863144 Eh
Sum of electronic and thermal Free Energies -667.929062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5427 0.6940 -0.2794 1.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1183 -88.6886 -96.6793 -4.0055 2.5041 5.9319

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