GENERAL INFO

Title: 000128328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 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: -612.849332477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.5425 -0.0010 3.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5110 -80.8064 -80.0092 0.0031 -10.5251 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -612.849333299 Eh
Zero-point correction 0.266752 Eh
Thermal correction to Energy 0.279311 Eh
Thermal correction to Enthalpy 0.280255 Eh
Thermal correction to Gibbs Free Energy 0.226944 Eh
Sum of electronic and zero-point Energies -612.582581 Eh
Sum of electronic and thermal Energies -612.570022 Eh
Sum of electronic and thermal Enthalpies -612.569078 Eh
Sum of electronic and thermal Free Energies -612.622389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.5425 -0.0002 3.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4373 -81.1133 -80.0828 0.0006 10.5230 0.0000

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