GENERAL INFO

Title: 000213113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124985
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: -536.572236196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8075 1.3266 0.5735 1.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2950 -71.8331 -72.4796 -8.7705 -3.8047 1.3527

JOB |

Energies

Energy Value Units
SCF Done: -536.572227450 Eh
Zero-point correction 0.243111 Eh
Thermal correction to Energy 0.255200 Eh
Thermal correction to Enthalpy 0.256144 Eh
Thermal correction to Gibbs Free Energy 0.204099 Eh
Sum of electronic and zero-point Energies -536.329116 Eh
Sum of electronic and thermal Energies -536.317028 Eh
Sum of electronic and thermal Enthalpies -536.316083 Eh
Sum of electronic and thermal Free Energies -536.368129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7740 -1.4639 0.0079 1.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8811 -71.4903 -73.3638 -9.5477 -0.4181 -0.3105

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