GENERAL INFO

Title: 000009907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7990
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: -1458.18275652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0465 -0.0330 -0.0055 0.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3342 -184.7421 -225.7159 1.7333 -4.5136 1.4776

JOB |

Energies

Energy Value Units
SCF Done: -1458.18275325 Eh
Zero-point correction 0.447015 Eh
Thermal correction to Energy 0.471711 Eh
Thermal correction to Enthalpy 0.472655 Eh
Thermal correction to Gibbs Free Energy 0.394337 Eh
Sum of electronic and zero-point Energies -1457.735738 Eh
Sum of electronic and thermal Energies -1457.711042 Eh
Sum of electronic and thermal Enthalpies -1457.710098 Eh
Sum of electronic and thermal Free Energies -1457.788416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0467 -0.0328 -0.0053 0.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3514 -184.7180 -225.7253 1.7307 -4.5121 1.3586

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