GENERAL INFO

Title: 000226478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O11
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: -1409.40636809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4833 -1.4427 3.7811 4.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1772 -131.6964 -152.3455 1.2415 20.4696 23.3750

JOB |

Energies

Energy Value Units
SCF Done: -1409.40642737 Eh
Zero-point correction 0.343854 Eh
Thermal correction to Energy 0.373879 Eh
Thermal correction to Enthalpy 0.374824 Eh
Thermal correction to Gibbs Free Energy 0.273545 Eh
Sum of electronic and zero-point Energies -1409.062573 Eh
Sum of electronic and thermal Energies -1409.032548 Eh
Sum of electronic and thermal Enthalpies -1409.031604 Eh
Sum of electronic and thermal Free Energies -1409.132882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6907 -1.3471 3.0857 4.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4394 -133.3515 -161.3379 -6.5802 11.2560 -27.1865

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