GENERAL INFO

Title: 000249846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153011
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: -764.867532888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3096 0.8070 -0.4012 0.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7721 -84.0006 -113.6275 -13.5937 -0.8445 1.2008

JOB |

Energies

Energy Value Units
SCF Done: -764.867502156 Eh
Zero-point correction 0.274172 Eh
Thermal correction to Energy 0.290941 Eh
Thermal correction to Enthalpy 0.291886 Eh
Thermal correction to Gibbs Free Energy 0.228206 Eh
Sum of electronic and zero-point Energies -764.593330 Eh
Sum of electronic and thermal Energies -764.576561 Eh
Sum of electronic and thermal Enthalpies -764.575617 Eh
Sum of electronic and thermal Free Energies -764.639296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2993 0.8093 0.4045 0.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2460 -84.5408 -113.6924 13.9944 -0.4692 -0.7168

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