GENERAL INFO

Title: 000299980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16O2
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: -1073.15680793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1041 0.9410 -0.7234 1.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3905 -159.8999 -139.5142 6.4781 0.7241 -6.3433

JOB |

Energies

Energy Value Units
SCF Done: -1073.15682820 Eh
Zero-point correction 0.320948 Eh
Thermal correction to Energy 0.341656 Eh
Thermal correction to Enthalpy 0.342600 Eh
Thermal correction to Gibbs Free Energy 0.269750 Eh
Sum of electronic and zero-point Energies -1072.835880 Eh
Sum of electronic and thermal Energies -1072.815173 Eh
Sum of electronic and thermal Enthalpies -1072.814228 Eh
Sum of electronic and thermal Free Energies -1072.887078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0760 1.1212 0.3958 1.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6262 -153.9019 -145.2371 -6.6248 2.7331 11.1834

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