GENERAL INFO

Title: 000099423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -840.326457599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7024 2.5971 -0.5547 4.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5438 -105.9081 -110.3535 6.6931 1.9888 0.8376

JOB |

Energies

Energy Value Units
SCF Done: -840.326452837 Eh
Zero-point correction 0.293971 Eh
Thermal correction to Energy 0.312375 Eh
Thermal correction to Enthalpy 0.313319 Eh
Thermal correction to Gibbs Free Energy 0.245254 Eh
Sum of electronic and zero-point Energies -840.032482 Eh
Sum of electronic and thermal Energies -840.014078 Eh
Sum of electronic and thermal Enthalpies -840.013134 Eh
Sum of electronic and thermal Free Energies -840.081199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7377 -2.6003 0.1702 4.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7378 -106.3981 -110.1016 -6.7110 -2.6880 1.2015

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