GENERAL INFO

Title: 000189270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 6
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: -1122.13862979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8983 -1.2420 0.1718 5.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2079 -129.8197 -137.4803 -10.4496 7.1657 1.3765

JOB |

Energies

Energy Value Units
SCF Done: -1122.13853784 Eh
Zero-point correction 0.264521 Eh
Thermal correction to Energy 0.283690 Eh
Thermal correction to Enthalpy 0.284634 Eh
Thermal correction to Gibbs Free Energy 0.217810 Eh
Sum of electronic and zero-point Energies -1121.874017 Eh
Sum of electronic and thermal Energies -1121.854848 Eh
Sum of electronic and thermal Enthalpies -1121.853904 Eh
Sum of electronic and thermal Free Energies -1121.920728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7764 -1.6534 0.1383 5.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9345 -128.0369 -137.4223 -9.4894 7.1809 0.9158

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