GENERAL INFO

Title: 000049146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29912
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: -802.260845891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7457 -0.0660 0.7157 1.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6138 -101.6923 -109.5506 6.2807 -2.2374 0.6023

JOB |

Energies

Energy Value Units
SCF Done: -802.260825112 Eh
Zero-point correction 0.286301 Eh
Thermal correction to Energy 0.305100 Eh
Thermal correction to Enthalpy 0.306044 Eh
Thermal correction to Gibbs Free Energy 0.238440 Eh
Sum of electronic and zero-point Energies -801.974524 Eh
Sum of electronic and thermal Energies -801.955725 Eh
Sum of electronic and thermal Enthalpies -801.954781 Eh
Sum of electronic and thermal Free Energies -802.022385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6836 0.0720 -0.7748 1.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1162 -101.8413 -109.9612 -6.1600 1.5011 1.0905

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