GENERAL INFO

Title: 000283588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H26O
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: -1308.40994536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2581 -2.5956 1.0965 2.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8676 -192.1939 -184.1864 6.4931 1.1328 2.4548

JOB |

Energies

Energy Value Units
SCF Done: -1308.40993987 Eh
Zero-point correction 0.473124 Eh
Thermal correction to Energy 0.501332 Eh
Thermal correction to Enthalpy 0.502276 Eh
Thermal correction to Gibbs Free Energy 0.409684 Eh
Sum of electronic and zero-point Energies -1307.936816 Eh
Sum of electronic and thermal Energies -1307.908608 Eh
Sum of electronic and thermal Enthalpies -1307.907664 Eh
Sum of electronic and thermal Free Energies -1308.000256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3408 2.5391 1.2004 2.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0173 -191.6669 -184.4481 6.9247 -0.3269 -2.5125

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