GENERAL INFO

Title: 000244693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO3
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: -896.742791227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7028 -4.4339 0.3238 4.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2077 -120.3807 -120.0935 -0.7692 -6.5197 12.6865

JOB |

Energies

Energy Value Units
SCF Done: -896.742813364 Eh
Zero-point correction 0.249117 Eh
Thermal correction to Energy 0.267006 Eh
Thermal correction to Enthalpy 0.267950 Eh
Thermal correction to Gibbs Free Energy 0.200675 Eh
Sum of electronic and zero-point Energies -896.493696 Eh
Sum of electronic and thermal Energies -896.475807 Eh
Sum of electronic and thermal Enthalpies -896.474863 Eh
Sum of electronic and thermal Free Energies -896.542138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6518 -3.9684 -2.0216 4.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1406 -132.0030 -109.4477 2.2423 -5.3408 5.3197

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