GENERAL INFO

Title: 000265765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28
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: -1006.21836977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7315 -0.0511 0.0476 0.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5007 -141.2138 -161.1491 2.3722 8.2394 -5.2900

JOB |

Energies

Energy Value Units
SCF Done: -1006.21830220 Eh
Zero-point correction 0.460667 Eh
Thermal correction to Energy 0.484389 Eh
Thermal correction to Enthalpy 0.485333 Eh
Thermal correction to Gibbs Free Energy 0.404988 Eh
Sum of electronic and zero-point Energies -1005.757635 Eh
Sum of electronic and thermal Energies -1005.733913 Eh
Sum of electronic and thermal Enthalpies -1005.732969 Eh
Sum of electronic and thermal Free Energies -1005.813314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7307 -0.0577 0.0493 0.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0898 -140.7543 -161.5342 2.0593 8.4189 -4.2728

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