GENERAL INFO

Title: 000232250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2O
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: -460.421554020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2841 1.6926 -0.9122 1.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9241 -59.0342 -62.8097 -8.7238 -4.7501 -0.6946

JOB |

Energies

Energy Value Units
SCF Done: -460.421498119 Eh
Zero-point correction 0.230624 Eh
Thermal correction to Energy 0.241841 Eh
Thermal correction to Enthalpy 0.242785 Eh
Thermal correction to Gibbs Free Energy 0.193769 Eh
Sum of electronic and zero-point Energies -460.190874 Eh
Sum of electronic and thermal Energies -460.179657 Eh
Sum of electronic and thermal Enthalpies -460.178713 Eh
Sum of electronic and thermal Free Energies -460.227729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2368 1.6831 0.9430 1.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6840 -59.8455 -63.1202 9.3661 -4.9084 1.3548

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