GENERAL INFO

Title: 000000432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5073
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: -573.407221544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8838 2.7196 -0.3647 3.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0900 -79.6355 -72.7641 3.6941 -4.7591 -0.3659

JOB |

Energies

Energy Value Units
SCF Done: -573.407179313 Eh
Zero-point correction 0.224616 Eh
Thermal correction to Energy 0.236944 Eh
Thermal correction to Enthalpy 0.237889 Eh
Thermal correction to Gibbs Free Energy 0.185937 Eh
Sum of electronic and zero-point Energies -573.182563 Eh
Sum of electronic and thermal Energies -573.170235 Eh
Sum of electronic and thermal Enthalpies -573.169291 Eh
Sum of electronic and thermal Free Energies -573.221242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9825 1.0947 -2.4385 3.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6649 -73.1868 -79.0529 -5.8211 2.6291 1.0848

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