GENERAL INFO

Title: 000139775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74194
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: -1458.20197020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0212 -0.0198 -0.0005 0.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8849 -181.3217 -232.1843 0.1012 0.0005 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1458.20196999 Eh
Zero-point correction 0.448765 Eh
Thermal correction to Energy 0.473490 Eh
Thermal correction to Enthalpy 0.474434 Eh
Thermal correction to Gibbs Free Energy 0.395087 Eh
Sum of electronic and zero-point Energies -1457.753205 Eh
Sum of electronic and thermal Energies -1457.728480 Eh
Sum of electronic and thermal Enthalpies -1457.727536 Eh
Sum of electronic and thermal Free Energies -1457.806883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0212 -0.0198 0.0005 0.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8848 -181.3219 -232.1843 -0.1021 0.0005 -0.0004

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