GENERAL INFO

Title: 000142904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 1
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: -573.447824761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6463 3.9591 1.5691 4.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3060 -72.2136 -82.7431 4.9129 0.9711 -0.8382

JOB |

Energies

Energy Value Units
SCF Done: -573.447817317 Eh
Zero-point correction 0.224698 Eh
Thermal correction to Energy 0.236988 Eh
Thermal correction to Enthalpy 0.237932 Eh
Thermal correction to Gibbs Free Energy 0.185503 Eh
Sum of electronic and zero-point Energies -573.223120 Eh
Sum of electronic and thermal Energies -573.210829 Eh
Sum of electronic and thermal Enthalpies -573.209885 Eh
Sum of electronic and thermal Free Energies -573.262314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6303 4.2197 0.6213 4.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6871 -72.4695 -81.6573 4.7143 -0.1660 -2.4526

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