GENERAL INFO

Title: 000264442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162987
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: -1076.36113578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2137 -0.0996 -0.1104 0.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2825 -147.2704 -158.7039 4.5212 -3.4736 -3.9097

JOB |

Energies

Energy Value Units
SCF Done: -1076.36114164 Eh
Zero-point correction 0.362847 Eh
Thermal correction to Energy 0.382832 Eh
Thermal correction to Enthalpy 0.383776 Eh
Thermal correction to Gibbs Free Energy 0.313551 Eh
Sum of electronic and zero-point Energies -1075.998294 Eh
Sum of electronic and thermal Energies -1075.978309 Eh
Sum of electronic and thermal Enthalpies -1075.977365 Eh
Sum of electronic and thermal Free Energies -1076.047591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2164 -0.0892 0.1145 0.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0826 -147.1494 -159.0314 -4.5033 -3.3973 3.2772

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