GENERAL INFO

Title: 000266040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO5
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: -1047.01903905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0925 -4.0191 0.2199 4.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2181 -130.5407 -126.9914 11.9106 -1.2470 2.6268

JOB |

Energies

Energy Value Units
SCF Done: -1047.01902560 Eh
Zero-point correction 0.257880 Eh
Thermal correction to Energy 0.277738 Eh
Thermal correction to Enthalpy 0.278682 Eh
Thermal correction to Gibbs Free Energy 0.209296 Eh
Sum of electronic and zero-point Energies -1046.761145 Eh
Sum of electronic and thermal Energies -1046.741288 Eh
Sum of electronic and thermal Enthalpies -1046.740344 Eh
Sum of electronic and thermal Free Energies -1046.809730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9702 -4.0772 -0.2736 4.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5273 -131.0829 -126.7560 -13.2482 -2.3857 -2.7011

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