GENERAL INFO

Title: 000244086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147218
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: -971.875140715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6912 -5.5914 0.8553 7.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5000 -129.2649 -123.5452 -4.1117 -3.6609 -3.4444

JOB |

Energies

Energy Value Units
SCF Done: -971.875105634 Eh
Zero-point correction 0.254287 Eh
Thermal correction to Energy 0.272707 Eh
Thermal correction to Enthalpy 0.273651 Eh
Thermal correction to Gibbs Free Energy 0.206786 Eh
Sum of electronic and zero-point Energies -971.620818 Eh
Sum of electronic and thermal Energies -971.602399 Eh
Sum of electronic and thermal Enthalpies -971.601455 Eh
Sum of electronic and thermal Free Energies -971.668319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9510 -5.3863 0.6926 7.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5224 -128.9068 -123.8036 -5.9128 -3.1751 -3.2974

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