GENERAL INFO

Title: 000222036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130230
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: -611.734209561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6097 6.0495 -2.4070 7.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4425 -72.3701 -78.6972 14.3641 -3.5586 -0.8132

JOB |

Energies

Energy Value Units
SCF Done: -611.734179136 Eh
Zero-point correction 0.241797 Eh
Thermal correction to Energy 0.257595 Eh
Thermal correction to Enthalpy 0.258539 Eh
Thermal correction to Gibbs Free Energy 0.197584 Eh
Sum of electronic and zero-point Energies -611.492382 Eh
Sum of electronic and thermal Energies -611.476584 Eh
Sum of electronic and thermal Enthalpies -611.475640 Eh
Sum of electronic and thermal Free Energies -611.536595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7466 7.1207 1.2884 7.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6921 -78.9745 -79.3663 -16.3485 -1.1786 -2.1067

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