GENERAL INFO

Title: 000214806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O
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: -766.093187855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3094 0.6580 -0.5592 3.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1347 -91.8943 -111.9575 10.9637 2.9871 0.8153

JOB |

Energies

Energy Value Units
SCF Done: -766.093184108 Eh
Zero-point correction 0.302397 Eh
Thermal correction to Energy 0.317420 Eh
Thermal correction to Enthalpy 0.318365 Eh
Thermal correction to Gibbs Free Energy 0.261091 Eh
Sum of electronic and zero-point Energies -765.790787 Eh
Sum of electronic and thermal Energies -765.775764 Eh
Sum of electronic and thermal Enthalpies -765.774820 Eh
Sum of electronic and thermal Free Energies -765.832093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2900 0.7611 -0.5414 3.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6372 -92.6628 -112.0070 11.2420 2.8125 0.5988

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