GENERAL INFO

Title: 000218568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N2O2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -839.199280026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1026 -2.8988 -1.2036 3.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3309 -62.3839 -109.1873 -0.1861 -0.1494 -3.3677

JOB |

Energies

Energy Value Units
SCF Done: -839.199294485 Eh
Zero-point correction 0.269961 Eh
Thermal correction to Energy 0.286922 Eh
Thermal correction to Enthalpy 0.287866 Eh
Thermal correction to Gibbs Free Energy 0.225336 Eh
Sum of electronic and zero-point Energies -838.929334 Eh
Sum of electronic and thermal Energies -838.912373 Eh
Sum of electronic and thermal Enthalpies -838.911428 Eh
Sum of electronic and thermal Free Energies -838.973958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0744 -3.0757 0.4575 3.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3212 -61.8334 -109.7859 0.3349 0.1029 0.8204

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