GENERAL INFO

Title: 000010880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -724.000565225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 -3.0599 -0.0069 3.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3431 -84.9649 -83.0158 -0.0164 3.0713 -0.0122

JOB |

Energies

Energy Value Units
SCF Done: -724.000565401 Eh
Zero-point correction 0.247595 Eh
Thermal correction to Energy 0.264536 Eh
Thermal correction to Enthalpy 0.265480 Eh
Thermal correction to Gibbs Free Energy 0.198971 Eh
Sum of electronic and zero-point Energies -723.752970 Eh
Sum of electronic and thermal Energies -723.736030 Eh
Sum of electronic and thermal Enthalpies -723.735085 Eh
Sum of electronic and thermal Free Energies -723.801594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 3.0599 0.0100 3.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3490 -85.4722 -83.0099 0.0202 -3.0777 -0.0150

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