GENERAL INFO

Title: 000288761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O
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: -498.453095872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0752 -0.2145 -0.2988 1.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6488 -65.0691 -68.5969 1.8259 -1.1764 -1.2555

JOB |

Energies

Energy Value Units
SCF Done: -498.453130897 Eh
Zero-point correction 0.234876 Eh
Thermal correction to Energy 0.246828 Eh
Thermal correction to Enthalpy 0.247772 Eh
Thermal correction to Gibbs Free Energy 0.196521 Eh
Sum of electronic and zero-point Energies -498.218255 Eh
Sum of electronic and thermal Energies -498.206303 Eh
Sum of electronic and thermal Enthalpies -498.205359 Eh
Sum of electronic and thermal Free Energies -498.256610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0768 -0.1996 -0.3029 1.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6735 -64.8452 -68.7417 1.9221 -1.0255 -0.9744

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