GENERAL INFO

Title: 000253340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO5
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -898.420542786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9009 -3.3048 -0.7809 3.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8779 -107.6445 -112.7196 -1.3661 1.8779 1.5753

JOB |

Energies

Energy Value Units
SCF Done: -898.420540814 Eh
Zero-point correction 0.303632 Eh
Thermal correction to Energy 0.322406 Eh
Thermal correction to Enthalpy 0.323350 Eh
Thermal correction to Gibbs Free Energy 0.256214 Eh
Sum of electronic and zero-point Energies -898.116908 Eh
Sum of electronic and thermal Energies -898.098135 Eh
Sum of electronic and thermal Enthalpies -898.097191 Eh
Sum of electronic and thermal Free Energies -898.164327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9769 3.2869 0.6559 3.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9398 -107.6622 -112.8528 1.9904 -2.0592 1.2106

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