GENERAL INFO

Title: 000022506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19093
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: -537.704839882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6253 -4.0093 -1.9023 4.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5630 -81.2362 -75.9813 -3.9561 -2.2714 -4.7115

JOB |

Energies

Energy Value Units
SCF Done: -537.704796880 Eh
Zero-point correction 0.261241 Eh
Thermal correction to Energy 0.274487 Eh
Thermal correction to Enthalpy 0.275431 Eh
Thermal correction to Gibbs Free Energy 0.223557 Eh
Sum of electronic and zero-point Energies -537.443555 Eh
Sum of electronic and thermal Energies -537.430310 Eh
Sum of electronic and thermal Enthalpies -537.429366 Eh
Sum of electronic and thermal Free Energies -537.481240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1142 4.2264 -0.0089 4.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7275 -82.5647 -73.2718 -5.6245 0.2045 -0.1364

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