GENERAL INFO

Title: 000186358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20
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: -925.295212880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2110 -0.3456 -0.4878 0.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4277 -137.8320 -132.1704 -3.6151 -1.9946 -3.0993

JOB |

Energies

Energy Value Units
SCF Done: -925.295256084 Eh
Zero-point correction 0.357972 Eh
Thermal correction to Energy 0.377940 Eh
Thermal correction to Enthalpy 0.378884 Eh
Thermal correction to Gibbs Free Energy 0.308917 Eh
Sum of electronic and zero-point Energies -924.937284 Eh
Sum of electronic and thermal Energies -924.917316 Eh
Sum of electronic and thermal Enthalpies -924.916372 Eh
Sum of electronic and thermal Free Energies -924.986339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1838 0.5622 0.2266 0.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6876 -133.5254 -136.3229 -3.1185 -3.1110 -3.9119

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