GENERAL INFO

Title: 000047571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 H 22
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: -1307.06860764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1163 -0.5863 0.0000 0.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6225 -185.0048 -184.9617 1.4249 0.0115 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1307.06860350 Eh
Zero-point correction 0.439918 Eh
Thermal correction to Energy 0.463030 Eh
Thermal correction to Enthalpy 0.463974 Eh
Thermal correction to Gibbs Free Energy 0.386661 Eh
Sum of electronic and zero-point Energies -1306.628686 Eh
Sum of electronic and thermal Energies -1306.605573 Eh
Sum of electronic and thermal Enthalpies -1306.604629 Eh
Sum of electronic and thermal Free Energies -1306.681942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1214 0.5852 0.0000 0.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6011 -185.0436 -184.9619 1.2878 -0.0115 -0.0028

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