GENERAL INFO

Title: 000239178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144931
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: -611.697324527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8768 -0.4241 0.5416 4.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3639 -75.5629 -80.0132 -1.2200 4.7683 5.3774

JOB |

Energies

Energy Value Units
SCF Done: -611.697380559 Eh
Zero-point correction 0.242606 Eh
Thermal correction to Energy 0.257995 Eh
Thermal correction to Enthalpy 0.258940 Eh
Thermal correction to Gibbs Free Energy 0.198590 Eh
Sum of electronic and zero-point Energies -611.454774 Eh
Sum of electronic and thermal Energies -611.439385 Eh
Sum of electronic and thermal Enthalpies -611.438441 Eh
Sum of electronic and thermal Free Energies -611.498790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8887 -0.1548 -0.5798 4.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5250 -75.4972 -80.2607 -2.4467 -5.4996 4.6675

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