GENERAL INFO

Title: 000147887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 3
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: -896.705400046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1001 -2.8514 0.0719 8.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1267 -106.6149 -117.1698 -12.2705 0.3837 -0.2978

JOB |

Energies

Energy Value Units
SCF Done: -896.705401021 Eh
Zero-point correction 0.253668 Eh
Thermal correction to Energy 0.269048 Eh
Thermal correction to Enthalpy 0.269992 Eh
Thermal correction to Gibbs Free Energy 0.210729 Eh
Sum of electronic and zero-point Energies -896.451733 Eh
Sum of electronic and thermal Energies -896.436353 Eh
Sum of electronic and thermal Enthalpies -896.435409 Eh
Sum of electronic and thermal Free Energies -896.494672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0972 2.8601 0.0596 8.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5471 -106.5554 -117.1713 -12.2643 -0.3326 0.2710

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