GENERAL INFO

Title: 000117508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89491
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: -802.508465174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7850 -0.9221 -0.5846 2.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9615 -78.6606 -93.4102 4.7105 7.2392 9.5872

JOB |

Energies

Energy Value Units
SCF Done: -802.508495977 Eh
Zero-point correction 0.303915 Eh
Thermal correction to Energy 0.323263 Eh
Thermal correction to Enthalpy 0.324207 Eh
Thermal correction to Gibbs Free Energy 0.251950 Eh
Sum of electronic and zero-point Energies -802.204581 Eh
Sum of electronic and thermal Energies -802.185233 Eh
Sum of electronic and thermal Enthalpies -802.184289 Eh
Sum of electronic and thermal Free Energies -802.256546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8813 -0.7263 -0.5576 2.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8029 -80.1459 -93.5703 7.1552 8.5714 8.6199

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