GENERAL INFO

Title: 000095589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60852
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: -840.549594424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0122 -4.1021 -0.5272 4.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3921 -106.5438 -99.7009 0.2800 -1.4510 -1.1649

JOB |

Energies

Energy Value Units
SCF Done: -840.549583633 Eh
Zero-point correction 0.310293 Eh
Thermal correction to Energy 0.329378 Eh
Thermal correction to Enthalpy 0.330322 Eh
Thermal correction to Gibbs Free Energy 0.260989 Eh
Sum of electronic and zero-point Energies -840.239291 Eh
Sum of electronic and thermal Energies -840.220206 Eh
Sum of electronic and thermal Enthalpies -840.219262 Eh
Sum of electronic and thermal Free Energies -840.288594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -4.1083 -0.4767 4.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3617 -107.1271 -99.6966 0.2521 -1.4446 -1.0815

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