GENERAL INFO

Title: 000295527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O7
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: -1375.19216723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4966 -0.5877 1.7358 1.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7859 -163.5655 -172.0628 -15.8576 6.9408 -11.5891

JOB |

Energies

Energy Value Units
SCF Done: -1375.19208563 Eh
Zero-point correction 0.372498 Eh
Thermal correction to Energy 0.398905 Eh
Thermal correction to Enthalpy 0.399849 Eh
Thermal correction to Gibbs Free Energy 0.316760 Eh
Sum of electronic and zero-point Energies -1374.819588 Eh
Sum of electronic and thermal Energies -1374.793180 Eh
Sum of electronic and thermal Enthalpies -1374.792236 Eh
Sum of electronic and thermal Free Energies -1374.875326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5034 0.6942 1.6943 1.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7903 -160.5240 -173.8139 -15.8588 -4.9185 10.8817

Report data Creative Commons License
This HTML file Creative Commons License