GENERAL INFO

Title: 000056433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -914.247619483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0271 -1.7092 0.7160 1.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8766 -112.0991 -112.9766 -27.5374 -14.5149 0.5991

JOB |

Energies

Energy Value Units
SCF Done: -914.247659275 Eh
Zero-point correction 0.275501 Eh
Thermal correction to Energy 0.294756 Eh
Thermal correction to Enthalpy 0.295700 Eh
Thermal correction to Gibbs Free Energy 0.222931 Eh
Sum of electronic and zero-point Energies -913.972158 Eh
Sum of electronic and thermal Energies -913.952903 Eh
Sum of electronic and thermal Enthalpies -913.951959 Eh
Sum of electronic and thermal Free Energies -914.024729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0180 -0.7856 -1.6785 1.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9713 -113.7246 -113.4405 29.3626 7.0468 -0.3845

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