GENERAL INFO

Title: 000060186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37343
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: -876.091518235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4314 -4.7297 -1.4533 4.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4144 -101.0702 -105.2095 -6.5589 3.4216 1.7821

JOB |

Energies

Energy Value Units
SCF Done: -876.091505967 Eh
Zero-point correction 0.268572 Eh
Thermal correction to Energy 0.286589 Eh
Thermal correction to Enthalpy 0.287533 Eh
Thermal correction to Gibbs Free Energy 0.220811 Eh
Sum of electronic and zero-point Energies -875.822934 Eh
Sum of electronic and thermal Energies -875.804917 Eh
Sum of electronic and thermal Enthalpies -875.803973 Eh
Sum of electronic and thermal Free Energies -875.870695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7017 4.8902 -0.5092 4.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4354 -100.9872 -105.1852 -7.1240 -1.9406 -1.0553

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