GENERAL INFO

Title: 000243634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H20O2
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: -1227.74431094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.3211 -1.3534 1.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1128 -160.0207 -168.9899 0.0092 -0.0177 13.9381

JOB |

Energies

Energy Value Units
SCF Done: -1227.74421218 Eh
Zero-point correction 0.388612 Eh
Thermal correction to Energy 0.412842 Eh
Thermal correction to Enthalpy 0.413786 Eh
Thermal correction to Gibbs Free Energy 0.331300 Eh
Sum of electronic and zero-point Energies -1227.355601 Eh
Sum of electronic and thermal Energies -1227.331370 Eh
Sum of electronic and thermal Enthalpies -1227.330426 Eh
Sum of electronic and thermal Free Energies -1227.412912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0116 1.3912 1.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1225 -154.4068 -174.3729 0.0083 0.0074 -10.5940

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