GENERAL INFO

Title: 000246442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151662
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: -934.786046405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5868 1.0417 0.1413 1.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2603 -112.9048 -125.8283 4.6264 0.1039 1.4525

JOB |

Energies

Energy Value Units
SCF Done: -934.786020527 Eh
Zero-point correction 0.257113 Eh
Thermal correction to Energy 0.273159 Eh
Thermal correction to Enthalpy 0.274103 Eh
Thermal correction to Gibbs Free Energy 0.211655 Eh
Sum of electronic and zero-point Energies -934.528908 Eh
Sum of electronic and thermal Energies -934.512862 Eh
Sum of electronic and thermal Enthalpies -934.511918 Eh
Sum of electronic and thermal Free Energies -934.574366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5730 -1.0585 0.0253 1.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4646 -112.7342 -125.9917 4.7335 -0.1183 0.0119

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