GENERAL INFO

Title: 000035839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 H 18
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: -1228.61520003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0347 0.1325 0.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9533 -157.8059 -190.5282 -0.0012 -0.0017 6.5448

JOB |

Energies

Energy Value Units
SCF Done: -1228.61520167 Eh
Zero-point correction 0.388354 Eh
Thermal correction to Energy 0.409540 Eh
Thermal correction to Enthalpy 0.410484 Eh
Thermal correction to Gibbs Free Energy 0.339784 Eh
Sum of electronic and zero-point Energies -1228.226848 Eh
Sum of electronic and thermal Energies -1228.205661 Eh
Sum of electronic and thermal Enthalpies -1228.204717 Eh
Sum of electronic and thermal Free Energies -1228.275417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0338 0.1327 0.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9531 -157.7145 -190.6193 -0.0010 -0.0027 6.3123

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