GENERAL INFO

Title: 000009139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8269
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: -1228.61809041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 0.0898 -0.0001 0.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4649 -154.3866 -197.0948 -0.2273 -0.0022 0.0128

JOB |

Energies

Energy Value Units
SCF Done: -1228.61809086 Eh
Zero-point correction 0.387964 Eh
Thermal correction to Energy 0.409167 Eh
Thermal correction to Enthalpy 0.410111 Eh
Thermal correction to Gibbs Free Energy 0.338622 Eh
Sum of electronic and zero-point Energies -1228.230127 Eh
Sum of electronic and thermal Energies -1228.208924 Eh
Sum of electronic and thermal Enthalpies -1228.207979 Eh
Sum of electronic and thermal Free Energies -1228.279469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 -0.0898 0.0002 0.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4658 -154.3866 -197.0947 0.2341 0.0007 0.0014

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