GENERAL INFO

Title: 000179162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 O 3
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: -1112.61865475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4285 -0.0823 0.9023 1.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5485 -141.4608 -140.5394 -4.2157 -5.7320 4.0851

JOB |

Energies

Energy Value Units
SCF Done: -1112.61858614 Eh
Zero-point correction 0.365119 Eh
Thermal correction to Energy 0.386851 Eh
Thermal correction to Enthalpy 0.387795 Eh
Thermal correction to Gibbs Free Energy 0.309367 Eh
Sum of electronic and zero-point Energies -1112.253467 Eh
Sum of electronic and thermal Energies -1112.231735 Eh
Sum of electronic and thermal Enthalpies -1112.230791 Eh
Sum of electronic and thermal Free Energies -1112.309219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5013 -0.1948 0.8459 1.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3596 -142.8734 -141.2480 -4.3417 -6.7986 2.8576

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