GENERAL INFO

Title: 000282412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H24O
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: -1307.23818024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6805 1.6995 -1.9929 2.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9638 -171.8592 -184.2863 3.8045 10.5677 4.8588

JOB |

Energies

Energy Value Units
SCF Done: -1307.23826189 Eh
Zero-point correction 0.452990 Eh
Thermal correction to Energy 0.479610 Eh
Thermal correction to Enthalpy 0.480554 Eh
Thermal correction to Gibbs Free Energy 0.395353 Eh
Sum of electronic and zero-point Energies -1306.785272 Eh
Sum of electronic and thermal Energies -1306.758652 Eh
Sum of electronic and thermal Enthalpies -1306.757708 Eh
Sum of electronic and thermal Free Energies -1306.842909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3093 -1.1557 2.4281 2.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9693 -170.9784 -191.8408 -6.4488 -4.6489 -1.7830

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