GENERAL INFO

Title: 000248235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H18
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: -1076.36323719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0293 -0.1301 0.0912 0.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9582 -143.3473 -160.5401 5.1089 6.4860 0.4719

JOB |

Energies

Energy Value Units
SCF Done: -1076.36322187 Eh
Zero-point correction 0.362841 Eh
Thermal correction to Energy 0.382741 Eh
Thermal correction to Enthalpy 0.383685 Eh
Thermal correction to Gibbs Free Energy 0.313844 Eh
Sum of electronic and zero-point Energies -1076.000380 Eh
Sum of electronic and thermal Energies -1075.980481 Eh
Sum of electronic and thermal Enthalpies -1075.979536 Eh
Sum of electronic and thermal Free Energies -1076.049378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0329 -0.1426 0.0685 0.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3245 -143.8681 -160.6592 4.2046 6.3116 2.8767

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