GENERAL INFO

Title: 000209694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1 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: -558.789731163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2058 -3.3715 0.5218 3.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9499 -74.0886 -76.4641 -12.1080 1.5538 -0.3108

JOB |

Energies

Energy Value Units
SCF Done: -558.789710478 Eh
Zero-point correction 0.270942 Eh
Thermal correction to Energy 0.286429 Eh
Thermal correction to Enthalpy 0.287374 Eh
Thermal correction to Gibbs Free Energy 0.225484 Eh
Sum of electronic and zero-point Energies -558.518769 Eh
Sum of electronic and thermal Energies -558.503281 Eh
Sum of electronic and thermal Enthalpies -558.502337 Eh
Sum of electronic and thermal Free Energies -558.564227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2317 3.3333 -0.7195 3.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7702 -73.9534 -76.8655 12.1518 -2.3170 0.6287

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