GENERAL INFO

Title: 000261933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168831
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: -786.141746997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0677 -5.0562 2.2553 6.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3904 -101.1056 -105.4654 7.8433 -4.6755 -0.4866

JOB |

Energies

Energy Value Units
SCF Done: -786.141773287 Eh
Zero-point correction 0.297068 Eh
Thermal correction to Energy 0.315708 Eh
Thermal correction to Enthalpy 0.316652 Eh
Thermal correction to Gibbs Free Energy 0.248884 Eh
Sum of electronic and zero-point Energies -785.844705 Eh
Sum of electronic and thermal Energies -785.826066 Eh
Sum of electronic and thermal Enthalpies -785.825121 Eh
Sum of electronic and thermal Free Energies -785.892889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7439 4.9652 0.1829 6.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8915 -98.9122 -105.2276 10.9008 1.3138 -1.8692

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