GENERAL INFO

Title: 000264485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162904
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: -1001.41485523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1856 0.0954 -0.0125 0.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4091 -131.0663 -158.1536 -0.2561 -9.4997 0.2041

JOB |

Energies

Energy Value Units
SCF Done: -1001.41487389 Eh
Zero-point correction 0.373138 Eh
Thermal correction to Energy 0.392952 Eh
Thermal correction to Enthalpy 0.393896 Eh
Thermal correction to Gibbs Free Energy 0.323022 Eh
Sum of electronic and zero-point Energies -1001.041736 Eh
Sum of electronic and thermal Energies -1001.021922 Eh
Sum of electronic and thermal Enthalpies -1001.020978 Eh
Sum of electronic and thermal Free Energies -1001.091852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2049 -0.0389 0.0089 0.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9077 -131.6014 -158.0967 1.6834 9.4272 -1.6923

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