GENERAL INFO

Title: 000133432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68359
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: -1073.20744911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1306 0.0181 0.9503 1.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7592 -131.4563 -158.3338 1.2309 -0.2313 7.9685

JOB |

Energies

Energy Value Units
SCF Done: -1073.20745744 Eh
Zero-point correction 0.324820 Eh
Thermal correction to Energy 0.344246 Eh
Thermal correction to Enthalpy 0.345190 Eh
Thermal correction to Gibbs Free Energy 0.277771 Eh
Sum of electronic and zero-point Energies -1072.882637 Eh
Sum of electronic and thermal Energies -1072.863211 Eh
Sum of electronic and thermal Enthalpies -1072.862267 Eh
Sum of electronic and thermal Free Energies -1072.929686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1346 -0.0163 -0.9454 1.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5287 -131.6121 -158.1549 -1.2589 0.3059 8.2123

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