GENERAL INFO

Title: 000237095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144761
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: -557.640763747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1147 -0.7374 -0.6833 1.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6775 -75.3038 -70.4429 -5.0938 -2.3880 -1.6523

JOB |

Energies

Energy Value Units
SCF Done: -557.640759264 Eh
Zero-point correction 0.251628 Eh
Thermal correction to Energy 0.265228 Eh
Thermal correction to Enthalpy 0.266172 Eh
Thermal correction to Gibbs Free Energy 0.209954 Eh
Sum of electronic and zero-point Energies -557.389132 Eh
Sum of electronic and thermal Energies -557.375531 Eh
Sum of electronic and thermal Enthalpies -557.374587 Eh
Sum of electronic and thermal Free Energies -557.430805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1004 -0.9471 -0.3421 1.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5966 -75.7850 -70.0346 -5.6430 -0.3470 0.4442

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