GENERAL INFO

Title: 000207022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O
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: -764.949750545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7604 5.3259 -0.1706 6.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7258 -101.4207 -112.7403 4.3592 -1.1597 2.3661

JOB |

Energies

Energy Value Units
SCF Done: -764.949755974 Eh
Zero-point correction 0.276069 Eh
Thermal correction to Energy 0.292882 Eh
Thermal correction to Enthalpy 0.293826 Eh
Thermal correction to Gibbs Free Energy 0.231147 Eh
Sum of electronic and zero-point Energies -764.673687 Eh
Sum of electronic and thermal Energies -764.656874 Eh
Sum of electronic and thermal Enthalpies -764.655930 Eh
Sum of electronic and thermal Free Energies -764.718609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7656 5.3187 0.2579 6.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6341 -101.9900 -112.8494 -4.1206 -0.9537 -2.3011

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