GENERAL INFO

Title: 000231386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140128
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: -841.283131989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0352 0.3173 -1.8011 2.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6205 -120.5119 -114.8543 2.3495 -2.0842 -0.0661

JOB |

Energies

Energy Value Units
SCF Done: -841.283075861 Eh
Zero-point correction 0.305692 Eh
Thermal correction to Energy 0.322401 Eh
Thermal correction to Enthalpy 0.323345 Eh
Thermal correction to Gibbs Free Energy 0.259525 Eh
Sum of electronic and zero-point Energies -840.977384 Eh
Sum of electronic and thermal Energies -840.960675 Eh
Sum of electronic and thermal Enthalpies -840.959731 Eh
Sum of electronic and thermal Free Energies -841.023551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0248 -0.4010 1.7905 2.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2221 -120.4514 -114.8946 -2.8036 2.5143 -0.3518

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