GENERAL INFO

Title: 000080111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50869
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: -763.255552620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0082 0.0312 0.0019 0.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9289 -80.5890 -91.4979 -0.0751 -22.0043 -0.0847

JOB |

Energies

Energy Value Units
SCF Done: -763.255471533 Eh
Zero-point correction 0.275025 Eh
Thermal correction to Energy 0.291583 Eh
Thermal correction to Enthalpy 0.292528 Eh
Thermal correction to Gibbs Free Energy 0.229439 Eh
Sum of electronic and zero-point Energies -762.980447 Eh
Sum of electronic and thermal Energies -762.963888 Eh
Sum of electronic and thermal Enthalpies -762.962944 Eh
Sum of electronic and thermal Free Energies -763.026033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 0.0311 -0.0016 0.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0562 -80.5919 -93.3717 0.0189 -21.9001 0.0157

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