GENERAL INFO

Title: 000111152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1031.42977347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6091 -1.7697 0.7010 1.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8698 -120.0511 -117.9818 -9.7748 2.8524 -9.7050

JOB |

Energies

Energy Value Units
SCF Done: -1031.42958863 Eh
Zero-point correction 0.299225 Eh
Thermal correction to Energy 0.319730 Eh
Thermal correction to Enthalpy 0.320674 Eh
Thermal correction to Gibbs Free Energy 0.249511 Eh
Sum of electronic and zero-point Energies -1031.130363 Eh
Sum of electronic and thermal Energies -1031.109859 Eh
Sum of electronic and thermal Enthalpies -1031.108915 Eh
Sum of electronic and thermal Free Energies -1031.180078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0019 -1.5004 -0.8613 1.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1546 -125.5630 -116.1761 5.9543 5.3242 7.8753

Report data Creative Commons License
This HTML file Creative Commons License