GENERAL INFO

Title: 000125005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77017
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: -845.544167395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0037 2.0662 -0.0791 2.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1145 -103.0127 -111.4408 8.8818 13.3315 -2.8836

JOB |

Energies

Energy Value Units
SCF Done: -845.544133587 Eh
Zero-point correction 0.328155 Eh
Thermal correction to Energy 0.349434 Eh
Thermal correction to Enthalpy 0.350379 Eh
Thermal correction to Gibbs Free Energy 0.272718 Eh
Sum of electronic and zero-point Energies -845.215979 Eh
Sum of electronic and thermal Energies -845.194699 Eh
Sum of electronic and thermal Enthalpies -845.193755 Eh
Sum of electronic and thermal Free Energies -845.271416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0625 -0.7447 -1.8658 2.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8577 -112.1697 -102.5508 15.8682 1.6792 0.6247

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