GENERAL INFO

Title: 000234679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3
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: -786.180398314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1536 0.1575 -1.6814 6.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9880 -97.0772 -98.5317 8.8836 1.4333 3.9864

JOB |

Energies

Energy Value Units
SCF Done: -786.180406207 Eh
Zero-point correction 0.298991 Eh
Thermal correction to Energy 0.317866 Eh
Thermal correction to Enthalpy 0.318810 Eh
Thermal correction to Gibbs Free Energy 0.249019 Eh
Sum of electronic and zero-point Energies -785.881415 Eh
Sum of electronic and thermal Energies -785.862541 Eh
Sum of electronic and thermal Enthalpies -785.861596 Eh
Sum of electronic and thermal Free Energies -785.931387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1951 -0.3854 1.4789 6.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2412 -95.7290 -98.6081 -8.4064 1.1667 -4.0883

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