GENERAL INFO

Title: 000141488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22
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: -926.503076699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1567 0.0000 0.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3144 -125.1763 -149.7650 -0.0044 -7.6129 0.0148

JOB |

Energies

Energy Value Units
SCF Done: -926.503082433 Eh
Zero-point correction 0.383370 Eh
Thermal correction to Energy 0.402959 Eh
Thermal correction to Enthalpy 0.403903 Eh
Thermal correction to Gibbs Free Energy 0.332963 Eh
Sum of electronic and zero-point Energies -926.119712 Eh
Sum of electronic and thermal Energies -926.100124 Eh
Sum of electronic and thermal Enthalpies -926.099179 Eh
Sum of electronic and thermal Free Energies -926.170119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.1567 -0.0002 0.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2413 -125.1812 -149.8379 -0.0007 -7.5285 -0.0025

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