GENERAL INFO

Title: 000232660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO2
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: -557.652651484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3384 2.1702 0.6808 2.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7051 -77.5861 -73.3153 -2.0589 -0.4453 -1.5223

JOB |

Energies

Energy Value Units
SCF Done: -557.652645940 Eh
Zero-point correction 0.253276 Eh
Thermal correction to Energy 0.266252 Eh
Thermal correction to Enthalpy 0.267196 Eh
Thermal correction to Gibbs Free Energy 0.212707 Eh
Sum of electronic and zero-point Energies -557.399370 Eh
Sum of electronic and thermal Energies -557.386394 Eh
Sum of electronic and thermal Enthalpies -557.385450 Eh
Sum of electronic and thermal Free Energies -557.439939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4846 -2.1808 0.0682 2.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8302 -78.0121 -72.8304 3.0204 -0.1198 0.0682

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