GENERAL INFO

Title: 000009114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 14
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: -1074.05561325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0443 0.0000 0.0003 0.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4453 -133.2487 -170.2088 -0.0001 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1074.05561325 Eh
Zero-point correction 0.322179 Eh
Thermal correction to Energy 0.339330 Eh
Thermal correction to Enthalpy 0.340275 Eh
Thermal correction to Gibbs Free Energy 0.278699 Eh
Sum of electronic and zero-point Energies -1073.733435 Eh
Sum of electronic and thermal Energies -1073.716283 Eh
Sum of electronic and thermal Enthalpies -1073.715339 Eh
Sum of electronic and thermal Free Energies -1073.776914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0443 0.0000 0.0003 0.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4469 -133.2487 -170.2088 -0.0001 -0.0002 0.0000

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