GENERAL INFO

Title: 000133881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -913.004215508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8800 4.4928 -2.7199 7.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9862 -100.7631 -112.6203 -9.9109 9.3931 3.8360

JOB |

Energies

Energy Value Units
SCF Done: -913.004208598 Eh
Zero-point correction 0.252108 Eh
Thermal correction to Energy 0.269777 Eh
Thermal correction to Enthalpy 0.270721 Eh
Thermal correction to Gibbs Free Energy 0.205492 Eh
Sum of electronic and zero-point Energies -912.752101 Eh
Sum of electronic and thermal Energies -912.734432 Eh
Sum of electronic and thermal Enthalpies -912.733487 Eh
Sum of electronic and thermal Free Energies -912.798717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8876 -4.5474 -2.6135 7.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0287 -102.0642 -112.2275 -10.7550 -8.9341 -4.2641

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