GENERAL INFO

Title: 000125247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -885.078336394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7330 1.4763 -0.4460 1.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8818 -110.2231 -135.5748 11.7061 -1.6527 -1.4744

JOB |

Energies

Energy Value Units
SCF Done: -885.078332148 Eh
Zero-point correction 0.323811 Eh
Thermal correction to Energy 0.342025 Eh
Thermal correction to Enthalpy 0.342969 Eh
Thermal correction to Gibbs Free Energy 0.278374 Eh
Sum of electronic and zero-point Energies -884.754521 Eh
Sum of electronic and thermal Energies -884.736307 Eh
Sum of electronic and thermal Enthalpies -884.735363 Eh
Sum of electronic and thermal Free Energies -884.799958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7685 -1.4654 -0.4219 1.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4097 -110.9277 -135.5985 11.5589 1.5929 0.9993

Report data Creative Commons License
This HTML file Creative Commons License