GENERAL INFO

Title: 000272557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171148
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: -859.686528580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8831 -8.3492 -0.4074 9.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4477 -125.7250 -116.0793 -21.0880 -0.6230 -5.8509

JOB |

Energies

Energy Value Units
SCF Done: -859.686532882 Eh
Zero-point correction 0.252875 Eh
Thermal correction to Energy 0.268751 Eh
Thermal correction to Enthalpy 0.269695 Eh
Thermal correction to Gibbs Free Energy 0.208403 Eh
Sum of electronic and zero-point Energies -859.433658 Eh
Sum of electronic and thermal Energies -859.417782 Eh
Sum of electronic and thermal Enthalpies -859.416838 Eh
Sum of electronic and thermal Free Energies -859.478129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6819 -8.3729 1.1379 9.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6355 -125.0840 -117.3132 20.5655 -2.9868 6.7671

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