GENERAL INFO

Title: 000250672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155753
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: -574.597332039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7339 -1.3294 1.3407 2.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9297 -82.0526 -77.2236 -3.3443 -7.4319 -7.6319

JOB |

Energies

Energy Value Units
SCF Done: -574.597269514 Eh
Zero-point correction 0.246789 Eh
Thermal correction to Energy 0.260980 Eh
Thermal correction to Enthalpy 0.261924 Eh
Thermal correction to Gibbs Free Energy 0.203543 Eh
Sum of electronic and zero-point Energies -574.350480 Eh
Sum of electronic and thermal Energies -574.336289 Eh
Sum of electronic and thermal Enthalpies -574.335345 Eh
Sum of electronic and thermal Free Energies -574.393726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7402 1.4804 1.1680 2.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4836 -80.2144 -79.3538 -2.6161 7.4416 7.9320

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