GENERAL INFO

Title: 000269811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H30
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: -1007.37368429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0512 -0.0169 0.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5109 -169.0162 -141.2878 -0.0034 0.0124 -0.6305

JOB |

Energies

Energy Value Units
SCF Done: -1007.37370038 Eh
Zero-point correction 0.480910 Eh
Thermal correction to Energy 0.505246 Eh
Thermal correction to Enthalpy 0.506190 Eh
Thermal correction to Gibbs Free Energy 0.417531 Eh
Sum of electronic and zero-point Energies -1006.892791 Eh
Sum of electronic and thermal Energies -1006.868455 Eh
Sum of electronic and thermal Enthalpies -1006.867510 Eh
Sum of electronic and thermal Free Energies -1006.956169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0519 -0.0143 0.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5096 -168.8856 -141.4188 -0.0030 0.0051 -1.9998

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