GENERAL INFO

Title: 000292651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180977
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: -764.959482878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6856 1.4383 0.3910 1.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2140 -93.7047 -112.9585 4.5739 -2.4564 -2.0632

JOB |

Energies

Energy Value Units
SCF Done: -764.959486560 Eh
Zero-point correction 0.275721 Eh
Thermal correction to Energy 0.292753 Eh
Thermal correction to Enthalpy 0.293697 Eh
Thermal correction to Gibbs Free Energy 0.228859 Eh
Sum of electronic and zero-point Energies -764.683765 Eh
Sum of electronic and thermal Energies -764.666733 Eh
Sum of electronic and thermal Enthalpies -764.665789 Eh
Sum of electronic and thermal Free Energies -764.730628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6886 -1.4318 -0.4094 1.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0791 -93.5416 -113.1050 -4.5216 2.0738 -1.7022

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