GENERAL INFO

Title: 000088309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -798.925799817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4102 -0.0622 -2.0041 2.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6250 -85.1308 -104.0855 14.7301 -13.0631 -3.8362

JOB |

Energies

Energy Value Units
SCF Done: -798.925793561 Eh
Zero-point correction 0.236091 Eh
Thermal correction to Energy 0.252986 Eh
Thermal correction to Enthalpy 0.253931 Eh
Thermal correction to Gibbs Free Energy 0.187954 Eh
Sum of electronic and zero-point Energies -798.689703 Eh
Sum of electronic and thermal Energies -798.672807 Eh
Sum of electronic and thermal Enthalpies -798.671863 Eh
Sum of electronic and thermal Free Energies -798.737840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3365 1.2438 -1.5898 2.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2155 -91.4047 -100.0706 20.4074 -0.5092 8.3821

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