GENERAL INFO

Title: 000195678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 10
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: -1259.23572007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7377 2.5084 -2.5637 3.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6696 -134.1609 -136.2258 1.3340 2.2626 0.4465

JOB |

Energies

Energy Value Units
SCF Done: -1259.23565342 Eh
Zero-point correction 0.359048 Eh
Thermal correction to Energy 0.382366 Eh
Thermal correction to Enthalpy 0.383311 Eh
Thermal correction to Gibbs Free Energy 0.305993 Eh
Sum of electronic and zero-point Energies -1258.876606 Eh
Sum of electronic and thermal Energies -1258.853287 Eh
Sum of electronic and thermal Enthalpies -1258.852343 Eh
Sum of electronic and thermal Free Energies -1258.929660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5544 -1.3113 -3.3736 3.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7592 -134.3129 -136.4519 2.8745 0.2354 0.1967

Report data Creative Commons License
This HTML file Creative Commons License