GENERAL INFO

Title: 000057556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35853
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: -537.716353455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3207 3.3948 0.2984 3.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7949 -77.7242 -76.5030 3.6360 -4.3889 1.5671

JOB |

Energies

Energy Value Units
SCF Done: -537.716354428 Eh
Zero-point correction 0.261204 Eh
Thermal correction to Energy 0.275636 Eh
Thermal correction to Enthalpy 0.276580 Eh
Thermal correction to Gibbs Free Energy 0.218493 Eh
Sum of electronic and zero-point Energies -537.455150 Eh
Sum of electronic and thermal Energies -537.440718 Eh
Sum of electronic and thermal Enthalpies -537.439774 Eh
Sum of electronic and thermal Free Energies -537.497861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3105 3.4116 -0.0432 3.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9667 -77.3447 -76.7669 -3.1209 -4.6028 -1.7117

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