GENERAL INFO

Title: 000288159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O
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: -575.816369253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6731 -0.9803 1.9911 2.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0946 -77.5606 -81.8012 0.6372 0.0375 2.0050

JOB |

Energies

Energy Value Units
SCF Done: -575.816329711 Eh
Zero-point correction 0.272799 Eh
Thermal correction to Energy 0.285976 Eh
Thermal correction to Enthalpy 0.286920 Eh
Thermal correction to Gibbs Free Energy 0.231878 Eh
Sum of electronic and zero-point Energies -575.543531 Eh
Sum of electronic and thermal Energies -575.530354 Eh
Sum of electronic and thermal Enthalpies -575.529410 Eh
Sum of electronic and thermal Free Energies -575.584452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6643 1.1948 1.8731 2.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9307 -78.2527 -81.5565 0.8798 -0.1574 -2.5743

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