GENERAL INFO

Title: 000078478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 H 20 O 3
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: -1455.17871671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -7.9483 0.0067 7.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6488 -228.5564 -175.6015 0.0009 -0.0026 0.0249

JOB |

Energies

Energy Value Units
SCF Done: -1455.17871670 Eh
Zero-point correction 0.414636 Eh
Thermal correction to Energy 0.440228 Eh
Thermal correction to Enthalpy 0.441173 Eh
Thermal correction to Gibbs Free Energy 0.357307 Eh
Sum of electronic and zero-point Energies -1454.764080 Eh
Sum of electronic and thermal Energies -1454.738488 Eh
Sum of electronic and thermal Enthalpies -1454.737544 Eh
Sum of electronic and thermal Free Energies -1454.821410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 7.9483 -0.0048 7.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6488 -228.3962 -175.6015 -0.0009 0.0027 0.0115

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