GENERAL INFO

Title: 000051796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1150.73157339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4913 2.6607 -3.1390 5.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4328 -141.9166 -155.1281 3.1263 -11.3553 -4.0578

JOB |

Energies

Energy Value Units
SCF Done: -1150.73152673 Eh
Zero-point correction 0.367654 Eh
Thermal correction to Energy 0.390921 Eh
Thermal correction to Enthalpy 0.391865 Eh
Thermal correction to Gibbs Free Energy 0.314086 Eh
Sum of electronic and zero-point Energies -1150.363873 Eh
Sum of electronic and thermal Energies -1150.340606 Eh
Sum of electronic and thermal Enthalpies -1150.339662 Eh
Sum of electronic and thermal Free Energies -1150.417441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6930 -2.6522 -2.9066 5.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1471 -140.8483 -155.9944 2.7074 11.0197 3.5457

Report data Creative Commons License
This HTML file Creative Commons License