GENERAL INFO

Title: 000295250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185602
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: -840.081092444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6741 -5.1720 -0.1939 5.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3792 -98.8779 -119.2632 -4.5285 -1.0323 1.0654

JOB |

Energies

Energy Value Units
SCF Done: -840.081116687 Eh
Zero-point correction 0.281023 Eh
Thermal correction to Energy 0.298478 Eh
Thermal correction to Enthalpy 0.299422 Eh
Thermal correction to Gibbs Free Energy 0.233589 Eh
Sum of electronic and zero-point Energies -839.800094 Eh
Sum of electronic and thermal Energies -839.782639 Eh
Sum of electronic and thermal Enthalpies -839.781695 Eh
Sum of electronic and thermal Free Energies -839.847528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9075 5.0481 -0.0058 5.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1611 -99.8619 -119.3319 -3.8870 -0.0258 -0.1355

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