GENERAL INFO

Title: 000226221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O4
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: -1150.90445202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.7741 0.0086 0.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4542 -149.9199 -161.2986 0.0377 3.7286 -0.1086

JOB |

Energies

Energy Value Units
SCF Done: -1150.90444354 Eh
Zero-point correction 0.382971 Eh
Thermal correction to Energy 0.407693 Eh
Thermal correction to Enthalpy 0.408637 Eh
Thermal correction to Gibbs Free Energy 0.326344 Eh
Sum of electronic and zero-point Energies -1150.521473 Eh
Sum of electronic and thermal Energies -1150.496751 Eh
Sum of electronic and thermal Enthalpies -1150.495806 Eh
Sum of electronic and thermal Free Energies -1150.578100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.7738 -0.0029 0.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6995 -149.9120 -161.0531 -0.0193 -5.1832 -0.0188

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