GENERAL INFO

Title: 000070232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47288
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: -845.537109724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.0403 0.0001 5.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7507 -112.7367 -99.6069 0.0000 0.0850 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -845.537109737 Eh
Zero-point correction 0.327337 Eh
Thermal correction to Energy 0.347625 Eh
Thermal correction to Enthalpy 0.348569 Eh
Thermal correction to Gibbs Free Energy 0.272317 Eh
Sum of electronic and zero-point Energies -845.209773 Eh
Sum of electronic and thermal Energies -845.189485 Eh
Sum of electronic and thermal Enthalpies -845.188541 Eh
Sum of electronic and thermal Free Energies -845.264793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.0403 0.0000 5.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7506 -112.9463 -99.6071 0.0000 -0.0993 0.0001

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