GENERAL INFO

Title: 000190129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 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: -1114.87445407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9157 -1.6323 -0.3875 1.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4484 -147.8128 -150.6469 8.4348 -1.2978 2.6145

JOB |

Energies

Energy Value Units
SCF Done: -1114.87452286 Eh
Zero-point correction 0.398269 Eh
Thermal correction to Energy 0.419849 Eh
Thermal correction to Enthalpy 0.420793 Eh
Thermal correction to Gibbs Free Energy 0.345736 Eh
Sum of electronic and zero-point Energies -1114.476253 Eh
Sum of electronic and thermal Energies -1114.454674 Eh
Sum of electronic and thermal Enthalpies -1114.453729 Eh
Sum of electronic and thermal Free Energies -1114.528787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8974 1.3556 1.0053 1.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9712 -150.6677 -148.2059 -8.1668 -2.2433 2.8544

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