GENERAL INFO

Title: 000103842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26
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: -928.875458889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0927 -0.5546 0.0789 0.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9277 -136.8190 -137.8293 0.1457 0.1085 -0.7564

JOB |

Energies

Energy Value Units
SCF Done: -928.875388431 Eh
Zero-point correction 0.423233 Eh
Thermal correction to Energy 0.446105 Eh
Thermal correction to Enthalpy 0.447049 Eh
Thermal correction to Gibbs Free Energy 0.368011 Eh
Sum of electronic and zero-point Energies -928.452155 Eh
Sum of electronic and thermal Energies -928.429283 Eh
Sum of electronic and thermal Enthalpies -928.428339 Eh
Sum of electronic and thermal Free Energies -928.507378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1175 0.5444 0.1138 0.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9440 -137.0230 -137.6847 0.2614 -0.0577 0.7777

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