GENERAL INFO

Title: 000062551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 6
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: -844.469115142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 5.3354 -0.0014 5.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1068 -101.1474 -99.6852 -0.0086 -11.3636 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -844.469134504 Eh
Zero-point correction 0.321454 Eh
Thermal correction to Energy 0.341731 Eh
Thermal correction to Enthalpy 0.342675 Eh
Thermal correction to Gibbs Free Energy 0.267181 Eh
Sum of electronic and zero-point Energies -844.147680 Eh
Sum of electronic and thermal Energies -844.127403 Eh
Sum of electronic and thermal Enthalpies -844.126459 Eh
Sum of electronic and thermal Free Energies -844.201954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 5.3354 0.0001 5.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1764 -100.1754 -98.6163 -0.0029 -11.9379 0.0004

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