GENERAL INFO

Title: 000106661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 6
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: -1031.27418077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8483 -3.0666 1.8680 4.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5059 -114.4819 -125.4112 -3.7427 -7.3032 6.2035

JOB |

Energies

Energy Value Units
SCF Done: -1031.27412555 Eh
Zero-point correction 0.282513 Eh
Thermal correction to Energy 0.303697 Eh
Thermal correction to Enthalpy 0.304642 Eh
Thermal correction to Gibbs Free Energy 0.229584 Eh
Sum of electronic and zero-point Energies -1030.991613 Eh
Sum of electronic and thermal Energies -1030.970428 Eh
Sum of electronic and thermal Enthalpies -1030.969484 Eh
Sum of electronic and thermal Free Energies -1031.044542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8928 3.1710 -1.6346 4.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8269 -114.8472 -127.1779 3.7196 5.6309 5.3120

Report data Creative Commons License
This HTML file Creative Commons License