GENERAL INFO

Title: 000291817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181584
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: -764.958495881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2793 1.3139 0.7419 1.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8545 -104.9678 -99.9073 1.2125 5.4293 10.4466

JOB |

Energies

Energy Value Units
SCF Done: -764.958458911 Eh
Zero-point correction 0.276016 Eh
Thermal correction to Energy 0.292762 Eh
Thermal correction to Enthalpy 0.293706 Eh
Thermal correction to Gibbs Free Energy 0.229912 Eh
Sum of electronic and zero-point Energies -764.682443 Eh
Sum of electronic and thermal Energies -764.665697 Eh
Sum of electronic and thermal Enthalpies -764.664753 Eh
Sum of electronic and thermal Free Energies -764.728547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2621 1.4705 -0.3966 1.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3092 -92.0866 -113.3249 4.7719 1.6302 1.6034

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