GENERAL INFO

Title: 000052653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 O 4
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: -1223.48772312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0017 -0.0005 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6883 -169.7111 -149.2248 0.0339 -3.7362 -0.3380

JOB |

Energies

Energy Value Units
SCF Done: -1223.48771971 Eh
Zero-point correction 0.329362 Eh
Thermal correction to Energy 0.351991 Eh
Thermal correction to Enthalpy 0.352935 Eh
Thermal correction to Gibbs Free Energy 0.273597 Eh
Sum of electronic and zero-point Energies -1223.158358 Eh
Sum of electronic and thermal Energies -1223.135729 Eh
Sum of electronic and thermal Enthalpies -1223.134785 Eh
Sum of electronic and thermal Free Energies -1223.214122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0004 0.0017 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7094 -149.1982 -169.7164 -3.8596 0.0299 0.0154

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