GENERAL INFO

Title: 000103494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83698
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: -928.873206114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0106 -0.7363 -0.1124 0.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0046 -142.6655 -136.7836 0.2251 -0.0834 2.0965

JOB |

Energies

Energy Value Units
SCF Done: -928.873218200 Eh
Zero-point correction 0.422910 Eh
Thermal correction to Energy 0.445868 Eh
Thermal correction to Enthalpy 0.446813 Eh
Thermal correction to Gibbs Free Energy 0.367328 Eh
Sum of electronic and zero-point Energies -928.450308 Eh
Sum of electronic and thermal Energies -928.427350 Eh
Sum of electronic and thermal Enthalpies -928.426406 Eh
Sum of electronic and thermal Free Energies -928.505890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 0.7278 0.1574 0.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0009 -142.9712 -136.5563 -0.0143 -0.0967 1.6828

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