GENERAL INFO

Title: 000091476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 11
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: -1297.54751036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2121 4.5604 -1.4729 7.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5711 -150.3895 -145.5573 18.9890 6.4561 -11.1880

JOB |

Energies

Energy Value Units
SCF Done: -1297.54736350 Eh
Zero-point correction 0.378879 Eh
Thermal correction to Energy 0.403970 Eh
Thermal correction to Enthalpy 0.404914 Eh
Thermal correction to Gibbs Free Energy 0.324702 Eh
Sum of electronic and zero-point Energies -1297.168485 Eh
Sum of electronic and thermal Energies -1297.143393 Eh
Sum of electronic and thermal Enthalpies -1297.142449 Eh
Sum of electronic and thermal Free Energies -1297.222662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7190 -4.9658 2.0468 7.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0510 -148.5860 -143.5725 -19.2943 -5.7871 -10.4133

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