GENERAL INFO

Title: 000174523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 O 1
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: -784.453756234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5637 -0.9889 0.7355 1.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1959 -114.0769 -112.3232 14.6520 -1.4471 2.5403

JOB |

Energies

Energy Value Units
SCF Done: -784.453756999 Eh
Zero-point correction 0.250079 Eh
Thermal correction to Energy 0.263973 Eh
Thermal correction to Enthalpy 0.264917 Eh
Thermal correction to Gibbs Free Energy 0.209422 Eh
Sum of electronic and zero-point Energies -784.203678 Eh
Sum of electronic and thermal Energies -784.189784 Eh
Sum of electronic and thermal Enthalpies -784.188840 Eh
Sum of electronic and thermal Free Energies -784.244335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5524 0.9995 0.7453 1.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8388 -113.5811 -112.3764 14.9353 1.5595 -2.5187

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