GENERAL INFO

Title: 000296827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20
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: -925.245866211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2149 -0.0021 0.0083 0.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6617 -121.5961 -145.8347 -0.2560 0.2172 2.5798

JOB |

Energies

Energy Value Units
SCF Done: -925.245880243 Eh
Zero-point correction 0.356675 Eh
Thermal correction to Energy 0.377060 Eh
Thermal correction to Enthalpy 0.378005 Eh
Thermal correction to Gibbs Free Energy 0.304435 Eh
Sum of electronic and zero-point Energies -924.889205 Eh
Sum of electronic and thermal Energies -924.868820 Eh
Sum of electronic and thermal Enthalpies -924.867876 Eh
Sum of electronic and thermal Free Energies -924.941445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2135 -0.0231 0.0067 0.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6789 -121.7697 -145.6538 0.1428 0.3693 3.3051

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