GENERAL INFO

Title: 000187248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O4
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: -1149.80951700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3964 0.9500 2.3998 3.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3446 -138.6153 -144.2652 1.2380 -11.4885 0.7520

JOB |

Energies

Energy Value Units
SCF Done: -1149.80946326 Eh
Zero-point correction 0.363345 Eh
Thermal correction to Energy 0.386520 Eh
Thermal correction to Enthalpy 0.387464 Eh
Thermal correction to Gibbs Free Energy 0.307410 Eh
Sum of electronic and zero-point Energies -1149.446118 Eh
Sum of electronic and thermal Energies -1149.422943 Eh
Sum of electronic and thermal Enthalpies -1149.421999 Eh
Sum of electronic and thermal Free Energies -1149.502053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4029 1.3317 2.2051 3.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1135 -138.5175 -143.9875 -0.5680 -11.0661 -0.3730

Report data Creative Commons License
This HTML file Creative Commons License