GENERAL INFO

Title: 000294526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O
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: -420.047127306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6335 -3.8976 1.3607 4.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1413 -53.5389 -54.6794 -9.4632 5.8939 -2.2779

JOB |

Energies

Energy Value Units
SCF Done: -420.047118196 Eh
Zero-point correction 0.180984 Eh
Thermal correction to Energy 0.189971 Eh
Thermal correction to Enthalpy 0.190915 Eh
Thermal correction to Gibbs Free Energy 0.146063 Eh
Sum of electronic and zero-point Energies -419.866134 Eh
Sum of electronic and thermal Energies -419.857147 Eh
Sum of electronic and thermal Enthalpies -419.856203 Eh
Sum of electronic and thermal Free Energies -419.901055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5079 -3.9394 -1.3846 4.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3776 -53.9748 -55.4735 9.7913 5.8037 1.4333

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