GENERAL INFO

Title: 000127826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66403
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: -537.709437404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3938 -3.2394 0.7322 4.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8520 -78.3764 -75.1184 7.9284 0.0178 -0.4395

JOB |

Energies

Energy Value Units
SCF Done: -537.709375605 Eh
Zero-point correction 0.258113 Eh
Thermal correction to Energy 0.273055 Eh
Thermal correction to Enthalpy 0.273999 Eh
Thermal correction to Gibbs Free Energy 0.217581 Eh
Sum of electronic and zero-point Energies -537.451263 Eh
Sum of electronic and thermal Energies -537.436321 Eh
Sum of electronic and thermal Enthalpies -537.435377 Eh
Sum of electronic and thermal Free Energies -537.491794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1212 -3.4455 0.6227 4.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5707 -79.8558 -75.1555 7.4159 0.0531 -0.6083

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