GENERAL INFO

Title: 000187013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -763.137617320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5373 -5.6306 0.6685 6.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7116 -100.5903 -91.9849 -1.7100 -6.2466 9.6233

JOB |

Energies

Energy Value Units
SCF Done: -763.137541937 Eh
Zero-point correction 0.271807 Eh
Thermal correction to Energy 0.290306 Eh
Thermal correction to Enthalpy 0.291250 Eh
Thermal correction to Gibbs Free Energy 0.221194 Eh
Sum of electronic and zero-point Energies -762.865735 Eh
Sum of electronic and thermal Energies -762.847236 Eh
Sum of electronic and thermal Enthalpies -762.846292 Eh
Sum of electronic and thermal Free Energies -762.916348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8844 -5.2689 -1.5826 6.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1470 -97.0311 -95.8768 4.6964 -4.6058 -10.9597

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