GENERAL INFO

Title: 000241437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146517
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: -764.848703977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6662 -1.6042 -0.9144 1.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3003 -104.9668 -102.9739 -0.9168 -1.0781 -1.1751

JOB |

Energies

Energy Value Units
SCF Done: -764.848661834 Eh
Zero-point correction 0.273147 Eh
Thermal correction to Energy 0.288512 Eh
Thermal correction to Enthalpy 0.289456 Eh
Thermal correction to Gibbs Free Energy 0.227955 Eh
Sum of electronic and zero-point Energies -764.575515 Eh
Sum of electronic and thermal Energies -764.560150 Eh
Sum of electronic and thermal Enthalpies -764.559206 Eh
Sum of electronic and thermal Free Energies -764.620707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4939 1.9000 -0.0011 1.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7753 -104.7336 -102.4592 -3.4930 -0.0765 -0.0232

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