GENERAL INFO

Title: 000256421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O7
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: -1376.26041076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1333 4.6412 -0.3358 5.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9588 -166.2597 -166.8270 0.0552 0.1317 5.9272

JOB |

Energies

Energy Value Units
SCF Done: -1376.26038487 Eh
Zero-point correction 0.391670 Eh
Thermal correction to Energy 0.421182 Eh
Thermal correction to Enthalpy 0.422127 Eh
Thermal correction to Gibbs Free Energy 0.329289 Eh
Sum of electronic and zero-point Energies -1375.868715 Eh
Sum of electronic and thermal Energies -1375.839202 Eh
Sum of electronic and thermal Enthalpies -1375.838258 Eh
Sum of electronic and thermal Free Energies -1375.931096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1388 4.6255 0.4866 5.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6681 -166.5940 -167.3434 -0.1303 0.8541 -6.1944

Report data Creative Commons License
This HTML file Creative Commons License