GENERAL INFO

Title: 000117232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -802.504675013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1333 -0.0899 -0.2121 0.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1149 -97.7498 -94.9144 6.9319 14.8140 -14.1760

JOB |

Energies

Energy Value Units
SCF Done: -802.504626403 Eh
Zero-point correction 0.303340 Eh
Thermal correction to Energy 0.322090 Eh
Thermal correction to Enthalpy 0.323034 Eh
Thermal correction to Gibbs Free Energy 0.252115 Eh
Sum of electronic and zero-point Energies -802.201286 Eh
Sum of electronic and thermal Energies -802.182536 Eh
Sum of electronic and thermal Enthalpies -802.181592 Eh
Sum of electronic and thermal Free Energies -802.252511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1247 -0.0845 0.2194 0.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9399 -96.7728 -97.0823 -5.2997 14.2366 15.0584

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