GENERAL INFO

Title: 000231887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139606
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: -419.966554621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7271 -3.8650 0.5235 3.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0092 -57.0359 -55.6336 -2.8182 0.8145 0.5051

JOB |

Energies

Energy Value Units
SCF Done: -419.966589079 Eh
Zero-point correction 0.177475 Eh
Thermal correction to Energy 0.187072 Eh
Thermal correction to Enthalpy 0.188016 Eh
Thermal correction to Gibbs Free Energy 0.143798 Eh
Sum of electronic and zero-point Energies -419.789114 Eh
Sum of electronic and thermal Energies -419.779517 Eh
Sum of electronic and thermal Enthalpies -419.778573 Eh
Sum of electronic and thermal Free Energies -419.822791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9918 3.7513 0.8251 3.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5707 -56.4362 -55.9687 -3.4642 -0.8960 -1.0396

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