GENERAL INFO

Title: 000234991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O2
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: -573.534172352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2505 3.4909 0.7385 3.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3383 -79.2618 -74.0362 -0.3099 -2.3189 0.4956

JOB |

Energies

Energy Value Units
SCF Done: -573.534184661 Eh
Zero-point correction 0.237868 Eh
Thermal correction to Energy 0.250848 Eh
Thermal correction to Enthalpy 0.251792 Eh
Thermal correction to Gibbs Free Energy 0.197416 Eh
Sum of electronic and zero-point Energies -573.296317 Eh
Sum of electronic and thermal Energies -573.283337 Eh
Sum of electronic and thermal Enthalpies -573.282392 Eh
Sum of electronic and thermal Free Energies -573.336769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1508 -3.5549 -0.3657 3.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5083 -78.4508 -74.1162 0.9203 2.5603 0.9528

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