GENERAL INFO

Title: 000267253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H18
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: -1228.63981607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1454 0.0000 0.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0662 -166.8632 -180.5485 0.0003 -8.1025 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1228.63982036 Eh
Zero-point correction 0.388521 Eh
Thermal correction to Energy 0.409713 Eh
Thermal correction to Enthalpy 0.410657 Eh
Thermal correction to Gibbs Free Energy 0.338628 Eh
Sum of electronic and zero-point Energies -1228.251299 Eh
Sum of electronic and thermal Energies -1228.230108 Eh
Sum of electronic and thermal Enthalpies -1228.229164 Eh
Sum of electronic and thermal Free Energies -1228.301192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1454 0.0000 0.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5222 -166.8647 -181.0916 0.0003 7.2510 -0.0001

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