GENERAL INFO

Title: 000251664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154851
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: -896.640103812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7311 -0.5143 1.1579 6.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3352 -124.5346 -106.2951 -12.9663 -1.6087 4.9897

JOB |

Energies

Energy Value Units
SCF Done: -896.640100464 Eh
Zero-point correction 0.248959 Eh
Thermal correction to Energy 0.266071 Eh
Thermal correction to Enthalpy 0.267016 Eh
Thermal correction to Gibbs Free Energy 0.200733 Eh
Sum of electronic and zero-point Energies -896.391142 Eh
Sum of electronic and thermal Energies -896.374029 Eh
Sum of electronic and thermal Enthalpies -896.373085 Eh
Sum of electronic and thermal Free Energies -896.439367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7091 -0.1549 1.3721 6.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0226 -120.5739 -110.2434 -13.1846 1.5817 8.8383

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