GENERAL INFO

Title: 000219560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O2
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: -611.768756985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5067 -0.2649 1.0484 3.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6833 -92.4294 -77.7405 -7.7177 1.8515 2.8474

JOB |

Energies

Energy Value Units
SCF Done: -611.768761962 Eh
Zero-point correction 0.244389 Eh
Thermal correction to Energy 0.258429 Eh
Thermal correction to Enthalpy 0.259374 Eh
Thermal correction to Gibbs Free Energy 0.204930 Eh
Sum of electronic and zero-point Energies -611.524373 Eh
Sum of electronic and thermal Energies -611.510333 Eh
Sum of electronic and thermal Enthalpies -611.509388 Eh
Sum of electronic and thermal Free Energies -611.563832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4952 -0.3148 1.0723 3.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1421 -93.1312 -77.3517 -7.6683 0.6832 1.1433

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