GENERAL INFO

Title: 000239243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154104
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: -557.657998095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2068 2.3295 0.2449 2.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6109 -78.6589 -72.6342 -2.3409 1.2157 -0.6443

JOB |

Energies

Energy Value Units
SCF Done: -557.658003402 Eh
Zero-point correction 0.252491 Eh
Thermal correction to Energy 0.265517 Eh
Thermal correction to Enthalpy 0.266462 Eh
Thermal correction to Gibbs Free Energy 0.212546 Eh
Sum of electronic and zero-point Energies -557.405512 Eh
Sum of electronic and thermal Energies -557.392486 Eh
Sum of electronic and thermal Enthalpies -557.391542 Eh
Sum of electronic and thermal Free Energies -557.445457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2013 -2.3390 0.1716 2.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4540 -78.9293 -72.7518 2.1512 -1.1876 0.6811

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