GENERAL INFO

Title: 000281326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175940
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: -861.244674898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2041 -3.1535 -1.6050 3.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5143 -110.3729 -107.1396 -6.9032 -1.6363 -3.0817

JOB |

Energies

Energy Value Units
SCF Done: -861.244639504 Eh
Zero-point correction 0.301757 Eh
Thermal correction to Energy 0.320959 Eh
Thermal correction to Enthalpy 0.321903 Eh
Thermal correction to Gibbs Free Energy 0.253637 Eh
Sum of electronic and zero-point Energies -860.942882 Eh
Sum of electronic and thermal Energies -860.923681 Eh
Sum of electronic and thermal Enthalpies -860.922736 Eh
Sum of electronic and thermal Free Energies -860.991003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2364 -2.7924 2.1551 3.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8109 -109.1464 -108.5835 7.0072 -3.2396 3.5902

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