GENERAL INFO

Title: 000230593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140678
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: -840.082862277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8411 1.1596 -0.4732 4.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8854 -100.6362 -112.9109 -4.6517 2.7932 -4.3466

JOB |

Energies

Energy Value Units
SCF Done: -840.082888926 Eh
Zero-point correction 0.282770 Eh
Thermal correction to Energy 0.298811 Eh
Thermal correction to Enthalpy 0.299755 Eh
Thermal correction to Gibbs Free Energy 0.236570 Eh
Sum of electronic and zero-point Energies -839.800119 Eh
Sum of electronic and thermal Energies -839.784078 Eh
Sum of electronic and thermal Enthalpies -839.783134 Eh
Sum of electronic and thermal Free Energies -839.846319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8149 1.3278 -0.0732 4.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9305 -99.2735 -114.3201 -4.6986 0.9082 -0.7961

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