GENERAL INFO

Title: 000296160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186436
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: -896.777330504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3428 -1.5812 0.6383 2.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7998 -120.4062 -118.1428 8.6529 -19.9046 1.9457

JOB |

Energies

Energy Value Units
SCF Done: -896.777296275 Eh
Zero-point correction 0.248440 Eh
Thermal correction to Energy 0.265675 Eh
Thermal correction to Enthalpy 0.266619 Eh
Thermal correction to Gibbs Free Energy 0.200499 Eh
Sum of electronic and zero-point Energies -896.528857 Eh
Sum of electronic and thermal Energies -896.511621 Eh
Sum of electronic and thermal Enthalpies -896.510677 Eh
Sum of electronic and thermal Free Energies -896.576797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3163 -1.4523 0.9316 2.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4422 -119.9783 -118.2575 -21.7012 -4.5313 2.0340

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