GENERAL INFO

Title: 000272579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171117
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: -574.602704991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6386 -1.5968 -1.2867 2.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5294 -74.7696 -80.7108 -0.6878 6.5627 -2.4317

JOB |

Energies

Energy Value Units
SCF Done: -574.602705394 Eh
Zero-point correction 0.247222 Eh
Thermal correction to Energy 0.260931 Eh
Thermal correction to Enthalpy 0.261875 Eh
Thermal correction to Gibbs Free Energy 0.206236 Eh
Sum of electronic and zero-point Energies -574.355484 Eh
Sum of electronic and thermal Energies -574.341774 Eh
Sum of electronic and thermal Enthalpies -574.340830 Eh
Sum of electronic and thermal Free Energies -574.396469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5879 1.6183 -1.2839 2.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3231 -74.9226 -81.0140 -1.1605 -6.2980 2.0017

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