GENERAL INFO

Title: 000214564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N2O
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -573.826586979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0314 6.0947 -0.3139 6.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7482 -65.7146 -73.4748 2.1334 -2.2383 1.3750

JOB |

Energies

Energy Value Units
SCF Done: -573.826618738 Eh
Zero-point correction 0.239495 Eh
Thermal correction to Energy 0.251559 Eh
Thermal correction to Enthalpy 0.252503 Eh
Thermal correction to Gibbs Free Energy 0.202027 Eh
Sum of electronic and zero-point Energies -573.587123 Eh
Sum of electronic and thermal Energies -573.575060 Eh
Sum of electronic and thermal Enthalpies -573.574116 Eh
Sum of electronic and thermal Free Energies -573.624592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1235 -5.2204 0.4118 6.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1393 -66.3675 -73.8465 1.2704 1.1114 1.3641

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