GENERAL INFO

Title: 000135991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 38 H 20
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: -1458.14325933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0808 0.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6947 -187.9772 -221.3246 -0.0002 0.0006 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1458.14325935 Eh
Zero-point correction 0.445914 Eh
Thermal correction to Energy 0.470695 Eh
Thermal correction to Enthalpy 0.471639 Eh
Thermal correction to Gibbs Free Energy 0.394046 Eh
Sum of electronic and zero-point Energies -1457.697345 Eh
Sum of electronic and thermal Energies -1457.672564 Eh
Sum of electronic and thermal Enthalpies -1457.671620 Eh
Sum of electronic and thermal Free Energies -1457.749214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0808 0.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6947 -187.9772 -221.3249 0.0001 0.0006 -0.0004

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