GENERAL INFO

Title: 000151118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 2
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: -765.187409734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6305 7.3014 1.0824 7.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1208 -101.3469 -105.3359 10.2854 -4.1414 -1.2698

JOB |

Energies

Energy Value Units
SCF Done: -765.187379026 Eh
Zero-point correction 0.288275 Eh
Thermal correction to Energy 0.305648 Eh
Thermal correction to Enthalpy 0.306593 Eh
Thermal correction to Gibbs Free Energy 0.242505 Eh
Sum of electronic and zero-point Energies -764.899104 Eh
Sum of electronic and thermal Energies -764.881731 Eh
Sum of electronic and thermal Enthalpies -764.880786 Eh
Sum of electronic and thermal Free Energies -764.944874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6806 7.3489 0.6430 7.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7780 -101.8925 -105.2485 10.5538 -4.5653 -1.4645

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