GENERAL INFO

Title: 000075655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47908
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: -573.409829894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8581 0.1155 0.1559 2.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7378 -67.0302 -82.3725 0.4961 2.6682 0.6604

JOB |

Energies

Energy Value Units
SCF Done: -573.409825487 Eh
Zero-point correction 0.226603 Eh
Thermal correction to Energy 0.238538 Eh
Thermal correction to Enthalpy 0.239482 Eh
Thermal correction to Gibbs Free Energy 0.188787 Eh
Sum of electronic and zero-point Energies -573.183222 Eh
Sum of electronic and thermal Energies -573.171288 Eh
Sum of electronic and thermal Enthalpies -573.170344 Eh
Sum of electronic and thermal Free Energies -573.221038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8571 -0.1220 -0.1687 2.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2542 -67.0700 -82.3577 -0.4566 -2.6426 0.9794

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