GENERAL INFO

Title: 000049134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29924
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: -802.266218854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7875 1.5208 -0.0936 1.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5695 -108.1388 -109.0298 7.1797 2.5268 -0.8111

JOB |

Energies

Energy Value Units
SCF Done: -802.266238114 Eh
Zero-point correction 0.287469 Eh
Thermal correction to Energy 0.305759 Eh
Thermal correction to Enthalpy 0.306703 Eh
Thermal correction to Gibbs Free Energy 0.241262 Eh
Sum of electronic and zero-point Energies -801.978769 Eh
Sum of electronic and thermal Energies -801.960479 Eh
Sum of electronic and thermal Enthalpies -801.959535 Eh
Sum of electronic and thermal Free Energies -802.024976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0975 -1.3158 -0.0604 1.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9070 -110.8349 -109.2517 4.2159 -2.1788 1.5164

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