GENERAL INFO

Title: 000006521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 5
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: -845.410043208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3152 0.0082 0.8810 2.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3280 -98.5771 -100.1796 -3.9997 -0.6998 4.3777

JOB |

Energies

Energy Value Units
SCF Done: -845.409949909 Eh
Zero-point correction 0.331684 Eh
Thermal correction to Energy 0.349004 Eh
Thermal correction to Enthalpy 0.349948 Eh
Thermal correction to Gibbs Free Energy 0.287605 Eh
Sum of electronic and zero-point Energies -845.078266 Eh
Sum of electronic and thermal Energies -845.060946 Eh
Sum of electronic and thermal Enthalpies -845.060002 Eh
Sum of electronic and thermal Free Energies -845.122345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2485 0.7678 0.6997 2.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1112 -93.9940 -103.9031 -4.0204 2.1048 0.4796

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