GENERAL INFO

Title: 000220561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133340
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: -839.959258451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2443 3.8210 1.6698 4.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8089 -115.5821 -111.1929 17.6021 7.4608 -5.3548

JOB |

Energies

Energy Value Units
SCF Done: -839.959268085 Eh
Zero-point correction 0.280057 Eh
Thermal correction to Energy 0.297121 Eh
Thermal correction to Enthalpy 0.298065 Eh
Thermal correction to Gibbs Free Energy 0.231550 Eh
Sum of electronic and zero-point Energies -839.679211 Eh
Sum of electronic and thermal Energies -839.662147 Eh
Sum of electronic and thermal Enthalpies -839.661203 Eh
Sum of electronic and thermal Free Energies -839.727718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2128 -4.0251 1.1250 4.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2192 -116.8889 -109.3537 18.4216 -5.0985 3.7605

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