GENERAL INFO

Title: 000138215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32
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: -932.458336684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1352 0.1294 0.4629 0.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5583 -148.2044 -142.7421 6.1249 0.2321 -1.7209

JOB |

Energies

Energy Value Units
SCF Done: -932.458167364 Eh
Zero-point correction 0.494257 Eh
Thermal correction to Energy 0.517107 Eh
Thermal correction to Enthalpy 0.518051 Eh
Thermal correction to Gibbs Free Energy 0.441784 Eh
Sum of electronic and zero-point Energies -931.963911 Eh
Sum of electronic and thermal Energies -931.941061 Eh
Sum of electronic and thermal Enthalpies -931.940117 Eh
Sum of electronic and thermal Free Energies -932.016383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1149 0.1391 -0.4646 0.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1472 -149.5685 -142.8167 -4.5170 0.0382 1.8476

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