GENERAL INFO

Title: 000267594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H34
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: -1009.78944086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6801 -0.0508 0.0844 0.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9362 -148.0010 -162.3452 -1.9451 7.9261 4.8155

JOB |

Energies

Energy Value Units
SCF Done: -1009.78935927 Eh
Zero-point correction 0.525590 Eh
Thermal correction to Energy 0.551370 Eh
Thermal correction to Enthalpy 0.552314 Eh
Thermal correction to Gibbs Free Energy 0.466014 Eh
Sum of electronic and zero-point Energies -1009.263769 Eh
Sum of electronic and thermal Energies -1009.237990 Eh
Sum of electronic and thermal Enthalpies -1009.237045 Eh
Sum of electronic and thermal Free Energies -1009.323345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6807 0.0291 0.0931 0.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6602 -146.8219 -163.5060 -0.6794 -8.0814 -2.2399

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