GENERAL INFO

Title: 000067447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 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: -1151.33878365 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
-141.4365 -144.1315 -183.6093 0.3138 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1151.33878967 Eh
Zero-point correction 0.355651 Eh
Thermal correction to Energy 0.374832 Eh
Thermal correction to Enthalpy 0.375776 Eh
Thermal correction to Gibbs Free Energy 0.309328 Eh
Sum of electronic and zero-point Energies -1150.983139 Eh
Sum of electronic and thermal Energies -1150.963958 Eh
Sum of electronic and thermal Enthalpies -1150.963014 Eh
Sum of electronic and thermal Free Energies -1151.029462 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
-141.4342 -144.1339 -183.6093 -0.3035 0.0000 -0.0004

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