GENERAL INFO

Title: 000152517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 16 O 4
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: -1299.61961756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.0114 0.0017 2.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8362 -170.8310 -153.3925 -0.0023 -6.1907 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1299.61957810 Eh
Zero-point correction 0.342563 Eh
Thermal correction to Energy 0.366010 Eh
Thermal correction to Enthalpy 0.366954 Eh
Thermal correction to Gibbs Free Energy 0.288908 Eh
Sum of electronic and zero-point Energies -1299.277015 Eh
Sum of electronic and thermal Energies -1299.253568 Eh
Sum of electronic and thermal Enthalpies -1299.252624 Eh
Sum of electronic and thermal Free Energies -1299.330670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0007 -2.0117 2.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3423 -155.8933 -170.4393 5.3090 -0.0007 0.0018

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