GENERAL INFO

Title: 000130766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -838.159498079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1233 -3.2021 1.8702 7.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4486 -102.7765 -98.0373 6.9973 -11.5608 -2.0924

JOB |

Energies

Energy Value Units
SCF Done: -838.159521100 Eh
Zero-point correction 0.267129 Eh
Thermal correction to Energy 0.283807 Eh
Thermal correction to Enthalpy 0.284751 Eh
Thermal correction to Gibbs Free Energy 0.222744 Eh
Sum of electronic and zero-point Energies -837.892393 Eh
Sum of electronic and thermal Energies -837.875714 Eh
Sum of electronic and thermal Enthalpies -837.874770 Eh
Sum of electronic and thermal Free Energies -837.936778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0599 3.1888 -2.0874 7.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2713 -103.0650 -97.8355 -5.4469 11.3030 -1.8236

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