GENERAL INFO

Title: 000243813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147444
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: -1112.89301404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5703 1.4969 0.2680 1.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7884 -135.3393 -148.9654 5.1762 -0.4905 -2.9325

JOB |

Energies

Energy Value Units
SCF Done: -1112.89294688 Eh
Zero-point correction 0.376712 Eh
Thermal correction to Energy 0.401411 Eh
Thermal correction to Enthalpy 0.402355 Eh
Thermal correction to Gibbs Free Energy 0.318317 Eh
Sum of electronic and zero-point Energies -1112.516235 Eh
Sum of electronic and thermal Energies -1112.491536 Eh
Sum of electronic and thermal Enthalpies -1112.490591 Eh
Sum of electronic and thermal Free Energies -1112.574630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5219 1.5333 0.1131 1.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2285 -135.5959 -148.4493 4.3546 1.6531 -3.5933

Report data Creative Commons License
This HTML file Creative Commons License