GENERAL INFO

Title: 000296165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186442
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: -896.772979702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6886 -1.1277 2.4767 3.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4873 -119.0392 -110.8357 -2.0021 -10.4382 5.5979

JOB |

Energies

Energy Value Units
SCF Done: -896.772972752 Eh
Zero-point correction 0.248413 Eh
Thermal correction to Energy 0.266466 Eh
Thermal correction to Enthalpy 0.267410 Eh
Thermal correction to Gibbs Free Energy 0.199179 Eh
Sum of electronic and zero-point Energies -896.524560 Eh
Sum of electronic and thermal Energies -896.506507 Eh
Sum of electronic and thermal Enthalpies -896.505563 Eh
Sum of electronic and thermal Free Energies -896.573793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7950 2.5105 0.8557 3.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7495 -110.4195 -119.3861 -10.1789 -2.6949 -4.7693

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