GENERAL INFO

Title: 000291755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO4
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: -861.377833098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7223 0.8438 2.1826 4.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8310 -93.8958 -111.5956 -4.8393 5.8537 -1.4234

JOB |

Energies

Energy Value Units
SCF Done: -861.377832279 Eh
Zero-point correction 0.302709 Eh
Thermal correction to Energy 0.323106 Eh
Thermal correction to Enthalpy 0.324051 Eh
Thermal correction to Gibbs Free Energy 0.249938 Eh
Sum of electronic and zero-point Energies -861.075123 Eh
Sum of electronic and thermal Energies -861.054726 Eh
Sum of electronic and thermal Enthalpies -861.053782 Eh
Sum of electronic and thermal Free Energies -861.127894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6269 0.1448 2.4808 4.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7439 -95.5277 -112.2335 -4.1382 -3.3090 -2.9106

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