GENERAL INFO

Title: 000296664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18O
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: -961.112907362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2328 2.2748 -2.3453 3.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4185 -126.5048 -142.0102 -4.3071 -1.0406 0.3742

JOB |

Energies

Energy Value Units
SCF Done: -961.112916334 Eh
Zero-point correction 0.332554 Eh
Thermal correction to Energy 0.353166 Eh
Thermal correction to Enthalpy 0.354110 Eh
Thermal correction to Gibbs Free Energy 0.276893 Eh
Sum of electronic and zero-point Energies -960.780362 Eh
Sum of electronic and thermal Energies -960.759751 Eh
Sum of electronic and thermal Enthalpies -960.758807 Eh
Sum of electronic and thermal Free Energies -960.836024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1649 -1.9693 2.6376 3.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3296 -126.7982 -141.9416 4.0927 -0.4384 -1.5326

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