GENERAL INFO

Title: 000058300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 O 1
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: -537.734127873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0336 0.9902 1.0071 1.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3569 -72.9103 -74.2646 -2.6738 -4.1468 -0.6674

JOB |

Energies

Energy Value Units
SCF Done: -537.734034239 Eh
Zero-point correction 0.263106 Eh
Thermal correction to Energy 0.276804 Eh
Thermal correction to Enthalpy 0.277748 Eh
Thermal correction to Gibbs Free Energy 0.221251 Eh
Sum of electronic and zero-point Energies -537.470928 Eh
Sum of electronic and thermal Energies -537.457230 Eh
Sum of electronic and thermal Enthalpies -537.456286 Eh
Sum of electronic and thermal Free Energies -537.512783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0220 1.4123 -0.0341 1.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3997 -74.1145 -72.8125 4.6215 -1.7080 0.5733

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