GENERAL INFO

Title: 000232882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20
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: -1001.41093883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1794 -0.3858 -0.3605 0.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1866 -143.3269 -141.7438 0.6182 1.6449 3.8116

JOB |

Energies

Energy Value Units
SCF Done: -1001.41092913 Eh
Zero-point correction 0.371562 Eh
Thermal correction to Energy 0.391682 Eh
Thermal correction to Enthalpy 0.392627 Eh
Thermal correction to Gibbs Free Energy 0.320149 Eh
Sum of electronic and zero-point Energies -1001.039367 Eh
Sum of electronic and thermal Energies -1001.019247 Eh
Sum of electronic and thermal Enthalpies -1001.018303 Eh
Sum of electronic and thermal Free Energies -1001.090780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1772 0.3984 -0.3476 0.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1893 -143.0935 -141.9928 0.6688 -1.6609 -3.8387

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