GENERAL INFO

Title: 000167268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 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: -1150.40661453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1035 -2.6903 2.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4986 -154.5278 -158.3740 0.0023 0.0001 -0.0978

JOB |

Energies

Energy Value Units
SCF Done: -1150.40661860 Eh
Zero-point correction 0.356840 Eh
Thermal correction to Energy 0.377811 Eh
Thermal correction to Enthalpy 0.378756 Eh
Thermal correction to Gibbs Free Energy 0.307389 Eh
Sum of electronic and zero-point Energies -1150.049778 Eh
Sum of electronic and thermal Energies -1150.028807 Eh
Sum of electronic and thermal Enthalpies -1150.027863 Eh
Sum of electronic and thermal Free Energies -1150.099230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0082 -2.6920 2.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5002 -154.5250 -158.2819 -0.0001 0.0000 -0.0664

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