GENERAL INFO

Title: 000226964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O4
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: -1112.89631491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1901 -2.0522 0.4584 2.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8159 -141.1002 -147.6398 -1.8196 -16.2567 -0.2374

JOB |

Energies

Energy Value Units
SCF Done: -1112.89629621 Eh
Zero-point correction 0.374330 Eh
Thermal correction to Energy 0.399823 Eh
Thermal correction to Enthalpy 0.400767 Eh
Thermal correction to Gibbs Free Energy 0.313960 Eh
Sum of electronic and zero-point Energies -1112.521966 Eh
Sum of electronic and thermal Energies -1112.496474 Eh
Sum of electronic and thermal Enthalpies -1112.495529 Eh
Sum of electronic and thermal Free Energies -1112.582336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2432 2.0827 0.2437 2.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9295 -140.8027 -148.5681 -0.9686 15.2580 -0.7424

Report data Creative Commons License
This HTML file Creative Commons License