GENERAL INFO

Title: 000136012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 38 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: -1457.03303073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0932 -0.0762 -0.0360 0.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6454 -182.2758 -226.9446 -0.4805 2.7221 -1.1286

JOB |

Energies

Energy Value Units
SCF Done: -1457.03301401 Eh
Zero-point correction 0.426521 Eh
Thermal correction to Energy 0.449899 Eh
Thermal correction to Enthalpy 0.450843 Eh
Thermal correction to Gibbs Free Energy 0.376126 Eh
Sum of electronic and zero-point Energies -1456.606493 Eh
Sum of electronic and thermal Energies -1456.583115 Eh
Sum of electronic and thermal Enthalpies -1456.582171 Eh
Sum of electronic and thermal Free Energies -1456.656888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0928 -0.0765 0.0365 0.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6383 -182.2648 -226.9642 0.5045 2.6223 0.9428

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