GENERAL INFO

Title: 000272517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171188
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: -859.659371344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5630 -0.6552 -0.3201 3.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9176 -111.8774 -114.7416 21.1241 0.2622 2.2199

JOB |

Energies

Energy Value Units
SCF Done: -859.659396834 Eh
Zero-point correction 0.252705 Eh
Thermal correction to Energy 0.269043 Eh
Thermal correction to Enthalpy 0.269987 Eh
Thermal correction to Gibbs Free Energy 0.208071 Eh
Sum of electronic and zero-point Energies -859.406692 Eh
Sum of electronic and thermal Energies -859.390354 Eh
Sum of electronic and thermal Enthalpies -859.389410 Eh
Sum of electronic and thermal Free Energies -859.451325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6211 -0.2668 -0.2077 3.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3906 -106.6321 -115.1736 20.6473 -1.2505 2.1151

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