GENERAL INFO

Title: 000141950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1004.91504179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4104 0.0745 -0.1365 0.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0495 -140.3507 -141.2740 -4.1418 5.5144 1.1398

JOB |

Energies

Energy Value Units
SCF Done: -1004.91509089 Eh
Zero-point correction 0.439017 Eh
Thermal correction to Energy 0.459566 Eh
Thermal correction to Enthalpy 0.460510 Eh
Thermal correction to Gibbs Free Energy 0.391945 Eh
Sum of electronic and zero-point Energies -1004.476074 Eh
Sum of electronic and thermal Energies -1004.455525 Eh
Sum of electronic and thermal Enthalpies -1004.454581 Eh
Sum of electronic and thermal Free Energies -1004.523146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4009 0.1000 0.1481 0.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0881 -140.9703 -141.6206 5.9750 6.3289 -1.6539

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