GENERAL INFO

Title: 000139499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 3
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: -786.110931093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8029 0.1051 -0.4120 7.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5929 -101.0176 -103.0264 5.9767 4.5261 0.0944

JOB |

Energies

Energy Value Units
SCF Done: -786.110981450 Eh
Zero-point correction 0.299087 Eh
Thermal correction to Energy 0.317159 Eh
Thermal correction to Enthalpy 0.318104 Eh
Thermal correction to Gibbs Free Energy 0.250263 Eh
Sum of electronic and zero-point Energies -785.811895 Eh
Sum of electronic and thermal Energies -785.793822 Eh
Sum of electronic and thermal Enthalpies -785.792878 Eh
Sum of electronic and thermal Free Energies -785.860718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8136 -0.0605 0.1071 7.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9749 -101.2084 -102.7611 -7.2144 0.3443 0.1870

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