GENERAL INFO

Title: 000073876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -960.359192867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7294 0.1574 0.0009 0.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2962 -72.4694 -141.2724 -1.8902 3.2254 12.6822

JOB |

Energies

Energy Value Units
SCF Done: -960.359176672 Eh
Zero-point correction 0.325396 Eh
Thermal correction to Energy 0.344253 Eh
Thermal correction to Enthalpy 0.345197 Eh
Thermal correction to Gibbs Free Energy 0.276078 Eh
Sum of electronic and zero-point Energies -960.033781 Eh
Sum of electronic and thermal Energies -960.014924 Eh
Sum of electronic and thermal Enthalpies -960.013980 Eh
Sum of electronic and thermal Free Energies -960.083099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6901 -0.0041 0.0030 0.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8473 -70.9049 -143.3049 0.0182 -0.0215 -5.3115

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