GENERAL INFO

Title: 000294522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186190
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: -498.547146190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0645 -0.0155 4.2086 4.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2545 -68.2272 -68.1259 -2.7547 13.2356 -2.8842

JOB |

Energies

Energy Value Units
SCF Done: -498.547181001 Eh
Zero-point correction 0.238241 Eh
Thermal correction to Energy 0.249995 Eh
Thermal correction to Enthalpy 0.250939 Eh
Thermal correction to Gibbs Free Energy 0.200256 Eh
Sum of electronic and zero-point Energies -498.308940 Eh
Sum of electronic and thermal Energies -498.297186 Eh
Sum of electronic and thermal Enthalpies -498.296242 Eh
Sum of electronic and thermal Free Energies -498.346925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2133 -0.7417 -4.1016 4.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5897 -69.0800 -66.7593 -0.7441 -13.8177 0.1634

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