GENERAL INFO

Title: 000290256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O
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: -577.000912333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 0.4192 0.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5990 -78.1975 -85.4396 3.0541 -0.0162 -0.0354

JOB |

Energies

Energy Value Units
SCF Done: -577.000916305 Eh
Zero-point correction 0.293342 Eh
Thermal correction to Energy 0.306788 Eh
Thermal correction to Enthalpy 0.307732 Eh
Thermal correction to Gibbs Free Energy 0.255677 Eh
Sum of electronic and zero-point Energies -576.707574 Eh
Sum of electronic and thermal Energies -576.694128 Eh
Sum of electronic and thermal Enthalpies -576.693184 Eh
Sum of electronic and thermal Free Energies -576.745239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0024 0.4192 0.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5336 -78.2623 -85.5099 3.0577 0.0000 0.0007

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