GENERAL INFO

Title: 000069437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1001.36119085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0004 -0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3436 -152.5938 -130.9961 0.2574 -0.0040 0.0182

JOB |

Energies

Energy Value Units
SCF Done: -1001.36118610 Eh
Zero-point correction 0.368005 Eh
Thermal correction to Energy 0.386110 Eh
Thermal correction to Enthalpy 0.387054 Eh
Thermal correction to Gibbs Free Energy 0.320745 Eh
Sum of electronic and zero-point Energies -1000.993182 Eh
Sum of electronic and thermal Energies -1000.975076 Eh
Sum of electronic and thermal Enthalpies -1000.974132 Eh
Sum of electronic and thermal Free Energies -1001.040441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0004 0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3385 -152.5992 -130.9962 0.0000 0.0040 0.0243

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