GENERAL INFO

Title: 000117879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -762.039507010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9690 -1.5464 0.9533 7.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0269 -104.4073 -86.0028 -10.4778 -1.7373 8.0743

JOB |

Energies

Energy Value Units
SCF Done: -762.039435081 Eh
Zero-point correction 0.253202 Eh
Thermal correction to Energy 0.269607 Eh
Thermal correction to Enthalpy 0.270551 Eh
Thermal correction to Gibbs Free Energy 0.209090 Eh
Sum of electronic and zero-point Energies -761.786233 Eh
Sum of electronic and thermal Energies -761.769828 Eh
Sum of electronic and thermal Enthalpies -761.768884 Eh
Sum of electronic and thermal Free Energies -761.830345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1982 0.2292 0.0508 7.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7867 -99.4811 -86.3759 -14.9577 -0.8400 -6.7656

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