GENERAL INFO

Title: 000278712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H21NO4
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: -1433.42411022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2230 -2.7995 -0.5880 3.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1793 -182.6314 -172.9103 5.7719 21.6095 0.7985

JOB |

Energies

Energy Value Units
SCF Done: -1433.42407122 Eh
Zero-point correction 0.414646 Eh
Thermal correction to Energy 0.442111 Eh
Thermal correction to Enthalpy 0.443055 Eh
Thermal correction to Gibbs Free Energy 0.354846 Eh
Sum of electronic and zero-point Energies -1433.009425 Eh
Sum of electronic and thermal Energies -1432.981960 Eh
Sum of electronic and thermal Enthalpies -1432.981016 Eh
Sum of electronic and thermal Free Energies -1433.069225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2274 2.6388 1.0946 3.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1102 -179.7054 -177.6098 16.5046 -14.5146 -3.8398

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