GENERAL INFO

Title: 000275507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O5
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: -1223.65903940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9586 11.3674 1.6767 11.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8725 -176.5758 -160.7560 14.5534 -6.4700 -5.0599

JOB |

Energies

Energy Value Units
SCF Done: -1223.65900956 Eh
Zero-point correction 0.344789 Eh
Thermal correction to Energy 0.367150 Eh
Thermal correction to Enthalpy 0.368094 Eh
Thermal correction to Gibbs Free Energy 0.293043 Eh
Sum of electronic and zero-point Energies -1223.314220 Eh
Sum of electronic and thermal Energies -1223.291859 Eh
Sum of electronic and thermal Enthalpies -1223.290915 Eh
Sum of electronic and thermal Free Energies -1223.365967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4746 -10.8114 -1.9972 11.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7594 -168.8589 -161.0781 -19.4003 4.5970 -6.2898

Report data Creative Commons License
This HTML file Creative Commons License