GENERAL INFO

Title: 000136155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 H 18
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: -1304.75639207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1267 0.0587 0.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4169 -165.3825 -202.1368 0.0010 -0.0001 2.2070

JOB |

Energies

Energy Value Units
SCF Done: -1304.75638910 Eh
Zero-point correction 0.401358 Eh
Thermal correction to Energy 0.423398 Eh
Thermal correction to Enthalpy 0.424342 Eh
Thermal correction to Gibbs Free Energy 0.352068 Eh
Sum of electronic and zero-point Energies -1304.355031 Eh
Sum of electronic and thermal Energies -1304.332992 Eh
Sum of electronic and thermal Enthalpies -1304.332047 Eh
Sum of electronic and thermal Free Energies -1304.404321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1263 -0.0593 0.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4169 -165.3561 -202.1588 -0.0009 0.0005 2.0175

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