GENERAL INFO

Title: 000131700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 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: -876.137778823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0050 6.1278 -0.7315 6.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7727 -114.1505 -107.1710 1.9872 -0.8793 -2.4914

JOB |

Energies

Energy Value Units
SCF Done: -876.137772269 Eh
Zero-point correction 0.269885 Eh
Thermal correction to Energy 0.288148 Eh
Thermal correction to Enthalpy 0.289093 Eh
Thermal correction to Gibbs Free Energy 0.222434 Eh
Sum of electronic and zero-point Energies -875.867887 Eh
Sum of electronic and thermal Energies -875.849624 Eh
Sum of electronic and thermal Enthalpies -875.848680 Eh
Sum of electronic and thermal Free Energies -875.915338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8731 -6.1760 0.8469 6.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3942 -115.1507 -107.0073 -1.5712 0.9322 -2.3074

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