GENERAL INFO

Title: 000049925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -802.267796844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6260 0.1569 -0.0196 1.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9466 -104.1261 -108.0707 4.0595 -3.5836 -6.5050

JOB |

Energies

Energy Value Units
SCF Done: -802.267741274 Eh
Zero-point correction 0.287251 Eh
Thermal correction to Energy 0.305862 Eh
Thermal correction to Enthalpy 0.306806 Eh
Thermal correction to Gibbs Free Energy 0.238984 Eh
Sum of electronic and zero-point Energies -801.980491 Eh
Sum of electronic and thermal Energies -801.961879 Eh
Sum of electronic and thermal Enthalpies -801.960935 Eh
Sum of electronic and thermal Free Energies -802.028757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6227 0.1626 -0.0862 1.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0747 -99.6659 -112.5887 -5.3143 -1.3274 1.9627

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