GENERAL INFO

Title: 000213109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O
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: -536.570692231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0786 0.8133 1.2678 1.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1687 -74.2361 -71.2549 5.2643 8.6928 -0.0512

JOB |

Energies

Energy Value Units
SCF Done: -536.570649591 Eh
Zero-point correction 0.244027 Eh
Thermal correction to Energy 0.255543 Eh
Thermal correction to Enthalpy 0.256487 Eh
Thermal correction to Gibbs Free Energy 0.207165 Eh
Sum of electronic and zero-point Energies -536.326623 Eh
Sum of electronic and thermal Energies -536.315106 Eh
Sum of electronic and thermal Enthalpies -536.314162 Eh
Sum of electronic and thermal Free Energies -536.363485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0425 -0.8880 -1.2480 1.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7858 -74.4845 -71.5727 -5.5532 -8.4917 -0.2172

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