GENERAL INFO

Title: 000117499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89500
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: -763.254701144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7608 -0.9638 3.3915 3.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2394 -87.3935 -89.4416 -13.5386 -0.0829 8.0349

JOB |

Energies

Energy Value Units
SCF Done: -763.254671030 Eh
Zero-point correction 0.275383 Eh
Thermal correction to Energy 0.292673 Eh
Thermal correction to Enthalpy 0.293617 Eh
Thermal correction to Gibbs Free Energy 0.227980 Eh
Sum of electronic and zero-point Energies -762.979288 Eh
Sum of electronic and thermal Energies -762.961998 Eh
Sum of electronic and thermal Enthalpies -762.961054 Eh
Sum of electronic and thermal Free Energies -763.026691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9905 0.6863 -3.3312 3.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6083 -88.3571 -90.3217 12.7985 0.3489 8.7767

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