GENERAL INFO

Title: 000294151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O
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: -574.607885831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4033 1.0247 0.0054 1.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0786 -81.2744 -78.0658 1.4168 1.6547 -0.3210

JOB |

Energies

Energy Value Units
SCF Done: -574.607801630 Eh
Zero-point correction 0.250140 Eh
Thermal correction to Energy 0.261086 Eh
Thermal correction to Enthalpy 0.262031 Eh
Thermal correction to Gibbs Free Energy 0.212404 Eh
Sum of electronic and zero-point Energies -574.357661 Eh
Sum of electronic and thermal Energies -574.346715 Eh
Sum of electronic and thermal Enthalpies -574.345771 Eh
Sum of electronic and thermal Free Energies -574.395398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3917 -0.9791 -0.3171 1.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0724 -81.1461 -78.2245 1.9648 -0.9401 -0.6699

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