GENERAL INFO

Title: 000215814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127188
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: -841.258094284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4704 -1.0522 -1.3814 2.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8669 -107.1087 -110.1945 -10.3745 -2.2561 -7.1014

JOB |

Energies

Energy Value Units
SCF Done: -841.258067613 Eh
Zero-point correction 0.301348 Eh
Thermal correction to Energy 0.319910 Eh
Thermal correction to Enthalpy 0.320855 Eh
Thermal correction to Gibbs Free Energy 0.253013 Eh
Sum of electronic and zero-point Energies -840.956719 Eh
Sum of electronic and thermal Energies -840.938157 Eh
Sum of electronic and thermal Enthalpies -840.937213 Eh
Sum of electronic and thermal Free Energies -841.005055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2009 -1.4346 1.2952 2.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4606 -112.4937 -108.9727 9.2470 0.2596 7.3865

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