GENERAL INFO

Title: 000220171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO4
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: -933.911302828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2214 -0.8384 0.0002 4.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4745 -117.5471 -111.2830 -14.3015 0.0077 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -933.911303635 Eh
Zero-point correction 0.250191 Eh
Thermal correction to Energy 0.266965 Eh
Thermal correction to Enthalpy 0.267909 Eh
Thermal correction to Gibbs Free Energy 0.202733 Eh
Sum of electronic and zero-point Energies -933.661113 Eh
Sum of electronic and thermal Energies -933.644338 Eh
Sum of electronic and thermal Enthalpies -933.643394 Eh
Sum of electronic and thermal Free Energies -933.708571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2255 -0.8175 -0.0004 4.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8565 -117.6436 -111.2831 -14.4233 -0.0057 -0.0035

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