GENERAL INFO

Title: 000274259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO4
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: -1048.06713283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5350 0.3926 -1.5288 2.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9133 -109.4896 -141.9308 -4.7529 -0.8013 0.6462

JOB |

Energies

Energy Value Units
SCF Done: -1048.06710933 Eh
Zero-point correction 0.265566 Eh
Thermal correction to Energy 0.285135 Eh
Thermal correction to Enthalpy 0.286079 Eh
Thermal correction to Gibbs Free Energy 0.215612 Eh
Sum of electronic and zero-point Energies -1047.801543 Eh
Sum of electronic and thermal Energies -1047.781974 Eh
Sum of electronic and thermal Enthalpies -1047.781030 Eh
Sum of electronic and thermal Free Energies -1047.851497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2796 -1.0010 -1.4863 2.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0871 -107.4750 -141.3581 -2.3181 -0.1888 -3.7824

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