GENERAL INFO

Title: 000232053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O4
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: -1227.08024004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9966 0.3029 3.0674 3.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0922 -141.4064 -166.2150 3.7447 4.0077 -4.9853

JOB |

Energies

Energy Value Units
SCF Done: -1227.08019580 Eh
Zero-point correction 0.395067 Eh
Thermal correction to Energy 0.420678 Eh
Thermal correction to Enthalpy 0.421622 Eh
Thermal correction to Gibbs Free Energy 0.335195 Eh
Sum of electronic and zero-point Energies -1226.685128 Eh
Sum of electronic and thermal Energies -1226.659518 Eh
Sum of electronic and thermal Enthalpies -1226.658574 Eh
Sum of electronic and thermal Free Energies -1226.745001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9971 -1.4203 -2.7364 3.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6841 -147.1502 -161.9084 -5.6087 -2.2911 -10.3544

Report data Creative Commons License
This HTML file Creative Commons License