GENERAL INFO

Title: 000252954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C34H24O2
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: -1458.49466919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1007 -4.0161 3.2928 5.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8832 -199.9732 -211.5878 -12.5266 -4.6240 -10.4684

JOB |

Energies

Energy Value Units
SCF Done: -1458.49472116 Eh
Zero-point correction 0.469654 Eh
Thermal correction to Energy 0.497987 Eh
Thermal correction to Enthalpy 0.498932 Eh
Thermal correction to Gibbs Free Energy 0.408020 Eh
Sum of electronic and zero-point Energies -1458.025067 Eh
Sum of electronic and thermal Energies -1457.996734 Eh
Sum of electronic and thermal Enthalpies -1457.995790 Eh
Sum of electronic and thermal Free Energies -1458.086702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3537 4.4197 -2.6103 5.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1239 -196.5368 -214.7085 12.0003 5.0664 -8.7687

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