GENERAL INFO

Title: 000179720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1107.56117032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0688 4.0932 -0.6500 5.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5340 -128.8823 -133.5370 4.0294 15.4042 4.5922

JOB |

Energies

Energy Value Units
SCF Done: -1107.56127496 Eh
Zero-point correction 0.310452 Eh
Thermal correction to Energy 0.331397 Eh
Thermal correction to Enthalpy 0.332341 Eh
Thermal correction to Gibbs Free Energy 0.261592 Eh
Sum of electronic and zero-point Energies -1107.250823 Eh
Sum of electronic and thermal Energies -1107.229878 Eh
Sum of electronic and thermal Enthalpies -1107.228933 Eh
Sum of electronic and thermal Free Energies -1107.299683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0947 3.9375 1.2371 5.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8112 -125.9520 -131.6371 -4.2677 15.2976 -4.9846

Report data Creative Commons License
This HTML file Creative Commons License