GENERAL INFO

Title: 000297289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO2
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: -556.430574442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6004 0.7295 -1.4407 2.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7806 -74.1726 -73.7999 -6.9473 -0.4204 -1.8758

JOB |

Energies

Energy Value Units
SCF Done: -556.430611219 Eh
Zero-point correction 0.228424 Eh
Thermal correction to Energy 0.241402 Eh
Thermal correction to Enthalpy 0.242346 Eh
Thermal correction to Gibbs Free Energy 0.188129 Eh
Sum of electronic and zero-point Energies -556.202187 Eh
Sum of electronic and thermal Energies -556.189210 Eh
Sum of electronic and thermal Enthalpies -556.188265 Eh
Sum of electronic and thermal Free Energies -556.242482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5091 -0.3560 1.6625 2.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5830 -76.9874 -73.2533 5.2151 -2.4024 -0.5032

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