GENERAL INFO

Title: 000282494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O2
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: -841.275264472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0604 3.6442 1.0746 4.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5280 -111.2493 -117.7732 3.0227 4.1638 0.1240

JOB |

Energies

Energy Value Units
SCF Done: -841.275226043 Eh
Zero-point correction 0.303341 Eh
Thermal correction to Energy 0.321693 Eh
Thermal correction to Enthalpy 0.322637 Eh
Thermal correction to Gibbs Free Energy 0.253600 Eh
Sum of electronic and zero-point Energies -840.971885 Eh
Sum of electronic and thermal Energies -840.953533 Eh
Sum of electronic and thermal Enthalpies -840.952589 Eh
Sum of electronic and thermal Free Energies -841.021626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2887 3.5401 0.6731 4.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8748 -111.3840 -117.7682 0.8936 3.4531 -0.8451

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