GENERAL INFO

Title: 000241818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO3
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: -934.869099204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3842 -2.7736 0.0002 3.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0941 -109.8775 -126.6523 5.1348 -0.0039 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -934.869099681 Eh
Zero-point correction 0.257413 Eh
Thermal correction to Energy 0.274822 Eh
Thermal correction to Enthalpy 0.275766 Eh
Thermal correction to Gibbs Free Energy 0.210452 Eh
Sum of electronic and zero-point Energies -934.611686 Eh
Sum of electronic and thermal Energies -934.594278 Eh
Sum of electronic and thermal Enthalpies -934.593334 Eh
Sum of electronic and thermal Free Energies -934.658648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3909 2.7702 0.0002 3.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6033 -109.7805 -126.6523 5.6130 0.0035 0.0025

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