GENERAL INFO

Title: 000128323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -841.252249646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1210 -0.0183 -0.9435 4.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9797 -123.8145 -109.5579 0.1098 1.5280 0.4939

JOB |

Energies

Energy Value Units
SCF Done: -841.252206357 Eh
Zero-point correction 0.302094 Eh
Thermal correction to Energy 0.320192 Eh
Thermal correction to Enthalpy 0.321136 Eh
Thermal correction to Gibbs Free Energy 0.255401 Eh
Sum of electronic and zero-point Energies -840.950112 Eh
Sum of electronic and thermal Energies -840.932014 Eh
Sum of electronic and thermal Enthalpies -840.931070 Eh
Sum of electronic and thermal Free Energies -840.996806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0757 0.0227 -1.1209 4.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9893 -123.8197 -109.7012 0.0483 -1.1311 -0.4273

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