GENERAL INFO

Title: 000078832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -557.610532531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6188 3.1733 1.0736 3.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8310 -73.9291 -75.3672 -5.3766 -9.5917 -2.2550

JOB |

Energies

Energy Value Units
SCF Done: -557.610452445 Eh
Zero-point correction 0.248554 Eh
Thermal correction to Energy 0.263575 Eh
Thermal correction to Enthalpy 0.264519 Eh
Thermal correction to Gibbs Free Energy 0.203250 Eh
Sum of electronic and zero-point Energies -557.361899 Eh
Sum of electronic and thermal Energies -557.346877 Eh
Sum of electronic and thermal Enthalpies -557.345933 Eh
Sum of electronic and thermal Free Energies -557.407203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6459 2.4726 2.2525 3.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3771 -76.4457 -72.6239 11.4593 0.2128 -0.7821

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