GENERAL INFO

Title: 000103830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -1113.89510656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7668 -0.4043 1.2457 2.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4182 -136.0657 -148.3922 -7.3375 7.1379 4.5290

JOB |

Energies

Energy Value Units
SCF Done: -1113.89514063 Eh
Zero-point correction 0.386375 Eh
Thermal correction to Energy 0.408846 Eh
Thermal correction to Enthalpy 0.409790 Eh
Thermal correction to Gibbs Free Energy 0.331202 Eh
Sum of electronic and zero-point Energies -1113.508766 Eh
Sum of electronic and thermal Energies -1113.486295 Eh
Sum of electronic and thermal Enthalpies -1113.485350 Eh
Sum of electronic and thermal Free Energies -1113.563939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7025 -1.8480 0.9611 2.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9271 -155.7714 -146.1498 10.7524 -4.5111 4.7352

Report data Creative Commons License
This HTML file Creative Commons License