GENERAL INFO

Title: 000194674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115350
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: -838.129406490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1211 0.1330 0.9503 3.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6058 -103.5352 -105.1491 -1.6497 0.6188 -3.0959

JOB |

Energies

Energy Value Units
SCF Done: -838.129393559 Eh
Zero-point correction 0.264529 Eh
Thermal correction to Energy 0.281928 Eh
Thermal correction to Enthalpy 0.282872 Eh
Thermal correction to Gibbs Free Energy 0.219135 Eh
Sum of electronic and zero-point Energies -837.864865 Eh
Sum of electronic and thermal Energies -837.847466 Eh
Sum of electronic and thermal Enthalpies -837.846522 Eh
Sum of electronic and thermal Free Energies -837.910258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0443 -0.4677 1.0856 3.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8204 -102.1752 -106.9192 -2.4531 0.4275 -1.8358

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