GENERAL INFO

Title: 000272895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H26O
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: -1232.27827255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9551 0.6632 -0.9837 1.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9563 -168.5527 -181.7386 1.2719 -0.4824 -8.9069

JOB |

Energies

Energy Value Units
SCF Done: -1232.27830005 Eh
Zero-point correction 0.462135 Eh
Thermal correction to Energy 0.488786 Eh
Thermal correction to Enthalpy 0.489730 Eh
Thermal correction to Gibbs Free Energy 0.401522 Eh
Sum of electronic and zero-point Energies -1231.816165 Eh
Sum of electronic and thermal Energies -1231.789514 Eh
Sum of electronic and thermal Enthalpies -1231.788570 Eh
Sum of electronic and thermal Free Energies -1231.876778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9342 0.7182 -0.9647 1.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9841 -167.6501 -182.5917 1.1609 -0.7257 -8.1998

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