GENERAL INFO

Title: 000245366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO3
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: -748.155268086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1770 -3.6671 1.3858 3.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5113 -97.1634 -96.8947 -2.2504 -5.0792 -1.7849

JOB |

Energies

Energy Value Units
SCF Done: -748.155272889 Eh
Zero-point correction 0.294156 Eh
Thermal correction to Energy 0.311881 Eh
Thermal correction to Enthalpy 0.312825 Eh
Thermal correction to Gibbs Free Energy 0.247117 Eh
Sum of electronic and zero-point Energies -747.861117 Eh
Sum of electronic and thermal Energies -747.843392 Eh
Sum of electronic and thermal Enthalpies -747.842448 Eh
Sum of electronic and thermal Free Energies -747.908156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1524 -3.6664 -1.3903 3.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8842 -97.7198 -96.4516 2.1058 -5.0684 1.7151

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