GENERAL INFO

Title: 000102393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 16 O 2
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: -1301.51290259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0008 0.0019 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0028 -135.5250 -191.7586 -0.0025 -0.0042 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1301.51290259 Eh
Zero-point correction 0.357992 Eh
Thermal correction to Energy 0.380810 Eh
Thermal correction to Enthalpy 0.381754 Eh
Thermal correction to Gibbs Free Energy 0.303992 Eh
Sum of electronic and zero-point Energies -1301.154911 Eh
Sum of electronic and thermal Energies -1301.132093 Eh
Sum of electronic and thermal Enthalpies -1301.131149 Eh
Sum of electronic and thermal Free Energies -1301.208910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0008 0.0019 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0029 -135.5251 -191.7586 0.0000 0.0042 0.0003

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