GENERAL INFO

Title: 000275727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18
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: -1000.19954002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -0.0207 0.0000 0.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4988 -147.4071 -144.3629 2.0043 0.0048 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1000.19952433 Eh
Zero-point correction 0.351205 Eh
Thermal correction to Energy 0.369478 Eh
Thermal correction to Enthalpy 0.370422 Eh
Thermal correction to Gibbs Free Energy 0.305870 Eh
Sum of electronic and zero-point Energies -999.848319 Eh
Sum of electronic and thermal Energies -999.830046 Eh
Sum of electronic and thermal Enthalpies -999.829102 Eh
Sum of electronic and thermal Free Energies -999.893654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 -0.0211 0.0000 0.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9668 -146.9386 -144.3634 3.4870 -0.0015 0.0017

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