GENERAL INFO

Title: 000067189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 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: -1453.86802214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0020 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9383 -192.1801 -213.4765 -48.4051 -0.0061 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1453.86802530 Eh
Zero-point correction 0.387519 Eh
Thermal correction to Energy 0.411358 Eh
Thermal correction to Enthalpy 0.412302 Eh
Thermal correction to Gibbs Free Energy 0.334321 Eh
Sum of electronic and zero-point Energies -1453.480506 Eh
Sum of electronic and thermal Energies -1453.456667 Eh
Sum of electronic and thermal Enthalpies -1453.455723 Eh
Sum of electronic and thermal Free Energies -1453.533704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0020 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1798 -191.9383 -213.4765 48.4051 -0.0027 0.0029

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