GENERAL INFO

Title: 000085564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 4
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: -820.890604896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6076 1.5282 0.3131 1.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7833 -97.7127 -101.3613 5.2591 -0.9607 -1.9370

JOB |

Energies

Energy Value Units
SCF Done: -820.890616044 Eh
Zero-point correction 0.252004 Eh
Thermal correction to Energy 0.269771 Eh
Thermal correction to Enthalpy 0.270715 Eh
Thermal correction to Gibbs Free Energy 0.205014 Eh
Sum of electronic and zero-point Energies -820.638613 Eh
Sum of electronic and thermal Energies -820.620846 Eh
Sum of electronic and thermal Enthalpies -820.619901 Eh
Sum of electronic and thermal Free Energies -820.685602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7329 1.5020 0.0943 1.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1940 -99.1816 -100.7298 2.4897 -0.8109 -1.8586

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