GENERAL INFO

Title: 000136008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69985
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: -1151.34474388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0290 0.0002 0.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3938 -142.6916 -183.4781 -0.0001 0.0004 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1151.34474388 Eh
Zero-point correction 0.356740 Eh
Thermal correction to Energy 0.376006 Eh
Thermal correction to Enthalpy 0.376950 Eh
Thermal correction to Gibbs Free Energy 0.309730 Eh
Sum of electronic and zero-point Energies -1150.988004 Eh
Sum of electronic and thermal Energies -1150.968738 Eh
Sum of electronic and thermal Enthalpies -1150.967794 Eh
Sum of electronic and thermal Free Energies -1151.035014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0290 0.0002 0.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3938 -142.6920 -183.4781 -0.0001 0.0004 0.0014

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