GENERAL INFO

Title: 000297555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18O2
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: -1074.36081767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2380 -0.0001 2.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2373 -138.4194 -151.3427 -0.0011 -3.1500 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1074.36083342 Eh
Zero-point correction 0.343666 Eh
Thermal correction to Energy 0.364614 Eh
Thermal correction to Enthalpy 0.365558 Eh
Thermal correction to Gibbs Free Energy 0.290223 Eh
Sum of electronic and zero-point Energies -1074.017167 Eh
Sum of electronic and thermal Energies -1073.996220 Eh
Sum of electronic and thermal Enthalpies -1073.995276 Eh
Sum of electronic and thermal Free Energies -1074.070610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.2380 0.0002 2.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3025 -138.5241 -151.2770 0.0012 3.3131 0.0023

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