GENERAL INFO

Title: 000253085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158577
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: -971.820027920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8064 0.3257 0.1455 9.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2169 -125.5428 -125.1268 3.1710 -0.7730 -0.3933

JOB |

Energies

Energy Value Units
SCF Done: -971.820016115 Eh
Zero-point correction 0.253196 Eh
Thermal correction to Energy 0.271865 Eh
Thermal correction to Enthalpy 0.272809 Eh
Thermal correction to Gibbs Free Energy 0.202530 Eh
Sum of electronic and zero-point Energies -971.566820 Eh
Sum of electronic and thermal Energies -971.548151 Eh
Sum of electronic and thermal Enthalpies -971.547207 Eh
Sum of electronic and thermal Free Energies -971.617487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8089 -0.2788 0.0306 9.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7372 -125.4622 -125.2113 -3.0966 0.6511 -0.5072

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