GENERAL INFO

Title: 000222761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H18O4
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: -1376.93278423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6086 -1.5181 5.2139 6.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3814 -170.8043 -173.5634 0.4716 -5.8608 10.2352

JOB |

Energies

Energy Value Units
SCF Done: -1376.93277062 Eh
Zero-point correction 0.376819 Eh
Thermal correction to Energy 0.401397 Eh
Thermal correction to Enthalpy 0.402341 Eh
Thermal correction to Gibbs Free Energy 0.322682 Eh
Sum of electronic and zero-point Energies -1376.555951 Eh
Sum of electronic and thermal Energies -1376.531374 Eh
Sum of electronic and thermal Enthalpies -1376.530430 Eh
Sum of electronic and thermal Free Energies -1376.610088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6414 -1.3838 -5.2281 6.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6621 -169.9819 -174.2881 -0.3882 -5.8339 -10.1193

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