GENERAL INFO

Title: 000252285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O2
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: -840.069682718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0795 5.0534 0.7225 5.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8904 -102.8736 -115.9844 16.0472 7.8875 -0.5501

JOB |

Energies

Energy Value Units
SCF Done: -840.069693108 Eh
Zero-point correction 0.280910 Eh
Thermal correction to Energy 0.298220 Eh
Thermal correction to Enthalpy 0.299164 Eh
Thermal correction to Gibbs Free Energy 0.234876 Eh
Sum of electronic and zero-point Energies -839.788783 Eh
Sum of electronic and thermal Energies -839.771473 Eh
Sum of electronic and thermal Enthalpies -839.770529 Eh
Sum of electronic and thermal Free Energies -839.834818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0425 -5.0699 -0.6575 5.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3911 -103.0912 -115.7015 -15.1377 -7.5946 -0.4162

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