GENERAL INFO

Title: 000109627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85151
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: -557.566251823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4402 -4.8404 0.3538 5.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8519 -80.3344 -73.4557 -7.6153 3.8342 1.3289

JOB |

Energies

Energy Value Units
SCF Done: -557.566260906 Eh
Zero-point correction 0.247807 Eh
Thermal correction to Energy 0.263018 Eh
Thermal correction to Enthalpy 0.263962 Eh
Thermal correction to Gibbs Free Energy 0.201613 Eh
Sum of electronic and zero-point Energies -557.318454 Eh
Sum of electronic and thermal Energies -557.303243 Eh
Sum of electronic and thermal Enthalpies -557.302299 Eh
Sum of electronic and thermal Free Energies -557.364647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6796 -4.7731 -0.1600 5.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9425 -82.2378 -73.0213 -7.2060 3.6685 0.0393

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