GENERAL INFO

Title: 000135509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68883
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: -914.233624163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0627 7.4697 3.5803 8.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6770 -99.6156 -113.1723 0.2881 0.4460 -4.9153

JOB |

Energies

Energy Value Units
SCF Done: -914.233590665 Eh
Zero-point correction 0.278750 Eh
Thermal correction to Energy 0.296104 Eh
Thermal correction to Enthalpy 0.297048 Eh
Thermal correction to Gibbs Free Energy 0.234036 Eh
Sum of electronic and zero-point Energies -913.954841 Eh
Sum of electronic and thermal Energies -913.937487 Eh
Sum of electronic and thermal Enthalpies -913.936543 Eh
Sum of electronic and thermal Free Energies -913.999554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2011 7.6942 3.0618 8.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6872 -99.8831 -112.9995 0.0960 0.1844 -6.4165

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