GENERAL INFO

Title: 000256666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO2
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: -859.706772894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9105 0.5867 0.0032 3.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4630 -117.1301 -117.9695 -7.2414 -2.0906 -4.4341

JOB |

Energies

Energy Value Units
SCF Done: -859.706739070 Eh
Zero-point correction 0.252033 Eh
Thermal correction to Energy 0.268900 Eh
Thermal correction to Enthalpy 0.269844 Eh
Thermal correction to Gibbs Free Energy 0.204781 Eh
Sum of electronic and zero-point Energies -859.454706 Eh
Sum of electronic and thermal Energies -859.437839 Eh
Sum of electronic and thermal Enthalpies -859.436895 Eh
Sum of electronic and thermal Free Energies -859.501959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9138 -0.5598 0.0388 3.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8960 -116.3370 -118.6673 -7.3153 2.8543 4.2750

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