GENERAL INFO

Title: 000283671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178124
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: -556.336542517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3492 -0.6496 -0.9924 1.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2131 -65.5588 -73.7834 2.2952 0.6082 1.4847

JOB |

Energies

Energy Value Units
SCF Done: -556.336555911 Eh
Zero-point correction 0.227830 Eh
Thermal correction to Energy 0.239985 Eh
Thermal correction to Enthalpy 0.240929 Eh
Thermal correction to Gibbs Free Energy 0.190572 Eh
Sum of electronic and zero-point Energies -556.108726 Eh
Sum of electronic and thermal Energies -556.096571 Eh
Sum of electronic and thermal Enthalpies -556.095627 Eh
Sum of electronic and thermal Free Energies -556.145984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3801 -0.6490 0.9812 1.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4304 -65.3264 -73.8482 -1.7558 0.4847 -1.2833

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