GENERAL INFO

Title: 000259681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO4
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: -971.823454997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9369 -2.7633 -3.8768 5.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9322 -110.2337 -126.6820 -8.9903 -2.0725 3.3870

JOB |

Energies

Energy Value Units
SCF Done: -971.823474251 Eh
Zero-point correction 0.253214 Eh
Thermal correction to Energy 0.272008 Eh
Thermal correction to Enthalpy 0.272952 Eh
Thermal correction to Gibbs Free Energy 0.203083 Eh
Sum of electronic and zero-point Energies -971.570260 Eh
Sum of electronic and thermal Energies -971.551467 Eh
Sum of electronic and thermal Enthalpies -971.550522 Eh
Sum of electronic and thermal Free Energies -971.620391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3129 3.5628 -2.7602 5.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8449 -106.4567 -127.5496 -7.8121 -0.8793 2.3380

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