GENERAL INFO

Title: 000035837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 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: -1228.61878616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.1088 -0.0342 0.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4972 -155.9803 -191.4130 -0.0090 0.0002 -0.8501

JOB |

Energies

Energy Value Units
SCF Done: -1228.61878222 Eh
Zero-point correction 0.388707 Eh
Thermal correction to Energy 0.409967 Eh
Thermal correction to Enthalpy 0.410912 Eh
Thermal correction to Gibbs Free Energy 0.339975 Eh
Sum of electronic and zero-point Energies -1228.230075 Eh
Sum of electronic and thermal Energies -1228.208815 Eh
Sum of electronic and thermal Enthalpies -1228.207871 Eh
Sum of electronic and thermal Free Energies -1228.278807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.1085 -0.0353 0.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4971 -155.9647 -191.4277 -0.0088 -0.0008 0.4594

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