GENERAL INFO

Title: 000196784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 O 4
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: -1188.91066678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2243 -1.0819 -0.9067 1.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1481 -145.6337 -161.6609 -2.6007 -4.4413 -2.7299

JOB |

Energies

Energy Value Units
SCF Done: -1188.91073718 Eh
Zero-point correction 0.391657 Eh
Thermal correction to Energy 0.414163 Eh
Thermal correction to Enthalpy 0.415107 Eh
Thermal correction to Gibbs Free Energy 0.338518 Eh
Sum of electronic and zero-point Energies -1188.519080 Eh
Sum of electronic and thermal Energies -1188.496574 Eh
Sum of electronic and thermal Enthalpies -1188.495630 Eh
Sum of electronic and thermal Free Energies -1188.572219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2951 1.0400 -0.9347 1.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9517 -145.9059 -161.3766 -1.9279 5.1635 2.7745

Report data Creative Commons License
This HTML file Creative Commons License