GENERAL INFO

Title: 000162388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101389
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: -845.460303009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8965 -1.0571 2.5024 4.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9032 -80.8155 -106.0646 2.0983 -5.2292 0.1357

JOB |

Energies

Energy Value Units
SCF Done: -845.460269834 Eh
Zero-point correction 0.326733 Eh
Thermal correction to Energy 0.347617 Eh
Thermal correction to Enthalpy 0.348562 Eh
Thermal correction to Gibbs Free Energy 0.273658 Eh
Sum of electronic and zero-point Energies -845.133536 Eh
Sum of electronic and thermal Energies -845.112652 Eh
Sum of electronic and thermal Enthalpies -845.111708 Eh
Sum of electronic and thermal Free Energies -845.186612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5577 -3.1682 2.4458 4.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9801 -89.7389 -105.9959 10.2241 -4.0791 3.8028

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