GENERAL INFO

Title: 000255160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156746
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: -841.183731829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 2.3414 -1.3055 2.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3982 -88.9699 -122.6405 0.4246 0.5186 6.0018

JOB |

Energies

Energy Value Units
SCF Done: -841.183702662 Eh
Zero-point correction 0.296705 Eh
Thermal correction to Energy 0.317336 Eh
Thermal correction to Enthalpy 0.318281 Eh
Thermal correction to Gibbs Free Energy 0.245341 Eh
Sum of electronic and zero-point Energies -840.886997 Eh
Sum of electronic and thermal Energies -840.866366 Eh
Sum of electronic and thermal Enthalpies -840.865422 Eh
Sum of electronic and thermal Free Energies -840.938362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1810 -0.0509 1.5553 2.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0364 -160.3510 -123.4924 -1.9922 -2.1040 0.0377

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