GENERAL INFO

Title: 000142517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 38 H 16
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: -1455.90315439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2172 -178.6535 -227.3708 0.0001 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1455.90315433 Eh
Zero-point correction 0.408330 Eh
Thermal correction to Energy 0.430245 Eh
Thermal correction to Enthalpy 0.431189 Eh
Thermal correction to Gibbs Free Energy 0.360019 Eh
Sum of electronic and zero-point Energies -1455.494824 Eh
Sum of electronic and thermal Energies -1455.472909 Eh
Sum of electronic and thermal Enthalpies -1455.471965 Eh
Sum of electronic and thermal Free Energies -1455.543135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2172 -178.6535 -227.3708 0.0001 -0.0003 0.0002

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