GENERAL INFO

Title: 000279670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175227
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: -575.812395924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9728 4.5891 -0.7186 4.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9879 -89.2881 -78.7391 3.9705 -2.1332 0.4903

JOB |

Energies

Energy Value Units
SCF Done: -575.812371007 Eh
Zero-point correction 0.272844 Eh
Thermal correction to Energy 0.285115 Eh
Thermal correction to Enthalpy 0.286059 Eh
Thermal correction to Gibbs Free Energy 0.235053 Eh
Sum of electronic and zero-point Energies -575.539527 Eh
Sum of electronic and thermal Energies -575.527256 Eh
Sum of electronic and thermal Enthalpies -575.526312 Eh
Sum of electronic and thermal Free Energies -575.577318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8208 -4.6140 0.7473 4.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6933 -89.9372 -78.8028 -3.3579 2.0412 0.7135

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