GENERAL INFO

Title: 000104605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87086
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: -573.474863061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9419 2.2841 -0.0113 2.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7135 -70.6193 -82.4226 14.5575 -0.0382 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -573.474836421 Eh
Zero-point correction 0.222859 Eh
Thermal correction to Energy 0.236176 Eh
Thermal correction to Enthalpy 0.237120 Eh
Thermal correction to Gibbs Free Energy 0.183685 Eh
Sum of electronic and zero-point Energies -573.251978 Eh
Sum of electronic and thermal Energies -573.238661 Eh
Sum of electronic and thermal Enthalpies -573.237716 Eh
Sum of electronic and thermal Free Energies -573.291152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8125 2.3334 0.0108 2.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0543 -72.2216 -82.4225 -14.0694 -0.0414 -0.0066

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