GENERAL INFO

Title: 000014363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -840.559844303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7093 0.1491 -0.6274 2.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5030 -99.0759 -102.9198 -8.2521 8.1997 2.6753

JOB |

Energies

Energy Value Units
SCF Done: -840.559879132 Eh
Zero-point correction 0.311376 Eh
Thermal correction to Energy 0.329318 Eh
Thermal correction to Enthalpy 0.330262 Eh
Thermal correction to Gibbs Free Energy 0.263714 Eh
Sum of electronic and zero-point Energies -840.248503 Eh
Sum of electronic and thermal Energies -840.230561 Eh
Sum of electronic and thermal Enthalpies -840.229617 Eh
Sum of electronic and thermal Free Energies -840.296165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3162 2.3855 -0.5760 2.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9238 -98.3791 -102.9355 7.3283 2.9451 8.8771

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