GENERAL INFO

Title: 000144645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 O 2
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: -1073.15783210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1139 -2.0471 -3.5020 5.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1831 -132.6716 -150.1302 15.9151 8.8092 2.0593

JOB |

Energies

Energy Value Units
SCF Done: -1073.15782956 Eh
Zero-point correction 0.321704 Eh
Thermal correction to Energy 0.342333 Eh
Thermal correction to Enthalpy 0.343277 Eh
Thermal correction to Gibbs Free Energy 0.270558 Eh
Sum of electronic and zero-point Energies -1072.836125 Eh
Sum of electronic and thermal Energies -1072.815497 Eh
Sum of electronic and thermal Enthalpies -1072.814553 Eh
Sum of electronic and thermal Free Energies -1072.887272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7446 2.0643 2.8048 5.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9780 -138.0963 -152.0770 -16.3112 -3.2471 -3.5955

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