GENERAL INFO

Title: 000095385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61034
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: -845.546524266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5966 -3.6448 0.8986 4.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9528 -107.3019 -109.5522 2.1994 2.8609 -0.2688

JOB |

Energies

Energy Value Units
SCF Done: -845.546479899 Eh
Zero-point correction 0.327604 Eh
Thermal correction to Energy 0.348242 Eh
Thermal correction to Enthalpy 0.349186 Eh
Thermal correction to Gibbs Free Energy 0.273880 Eh
Sum of electronic and zero-point Energies -845.218876 Eh
Sum of electronic and thermal Energies -845.198238 Eh
Sum of electronic and thermal Enthalpies -845.197294 Eh
Sum of electronic and thermal Free Energies -845.272600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7190 -3.3544 -1.5598 4.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5832 -109.6667 -109.6325 -1.1163 2.2409 0.0390

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