GENERAL INFO

Title: 000185563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -928.924913519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0106 0.0000 0.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4330 -132.4674 -151.0491 0.0000 0.0036 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -928.924913519 Eh
Zero-point correction 0.424075 Eh
Thermal correction to Energy 0.446015 Eh
Thermal correction to Enthalpy 0.446960 Eh
Thermal correction to Gibbs Free Energy 0.374682 Eh
Sum of electronic and zero-point Energies -928.500838 Eh
Sum of electronic and thermal Energies -928.478898 Eh
Sum of electronic and thermal Enthalpies -928.477954 Eh
Sum of electronic and thermal Free Energies -928.550231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0106 0.0000 0.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4330 -132.4673 -151.0491 0.0000 -0.0036 -0.0003

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