GENERAL INFO

Title: 000153435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 7
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: -1220.59814715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5029 -4.4485 0.0809 5.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8722 -151.8569 -142.5631 -10.9517 -0.7399 -0.3589

JOB |

Energies

Energy Value Units
SCF Done: -1220.59814685 Eh
Zero-point correction 0.303916 Eh
Thermal correction to Energy 0.328212 Eh
Thermal correction to Enthalpy 0.329156 Eh
Thermal correction to Gibbs Free Energy 0.246108 Eh
Sum of electronic and zero-point Energies -1220.294230 Eh
Sum of electronic and thermal Energies -1220.269935 Eh
Sum of electronic and thermal Enthalpies -1220.268991 Eh
Sum of electronic and thermal Free Energies -1220.352039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5350 -4.4299 0.0956 5.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7705 -152.0089 -142.6176 -10.5949 -0.5368 -0.2349

Report data Creative Commons License
This HTML file Creative Commons License