GENERAL INFO

Title: 000232650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138969
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: -840.085660717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3751 -3.6489 -0.6699 3.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6109 -116.6260 -117.6806 1.4441 -3.1415 6.2044

JOB |

Energies

Energy Value Units
SCF Done: -840.085636696 Eh
Zero-point correction 0.282074 Eh
Thermal correction to Energy 0.298488 Eh
Thermal correction to Enthalpy 0.299432 Eh
Thermal correction to Gibbs Free Energy 0.237196 Eh
Sum of electronic and zero-point Energies -839.803563 Eh
Sum of electronic and thermal Energies -839.787149 Eh
Sum of electronic and thermal Enthalpies -839.786205 Eh
Sum of electronic and thermal Free Energies -839.848441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4159 -3.2280 -1.2136 3.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3659 -118.3715 -115.4113 -2.9784 -2.1545 6.5981

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