GENERAL INFO

Title: 000190090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 6
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: -1072.93249066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 -1.1155 -2.7412 2.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0606 -127.1345 -137.0833 6.5714 -6.9436 -1.9066

JOB |

Energies

Energy Value Units
SCF Done: -1072.93242939 Eh
Zero-point correction 0.357431 Eh
Thermal correction to Energy 0.380078 Eh
Thermal correction to Enthalpy 0.381022 Eh
Thermal correction to Gibbs Free Energy 0.304982 Eh
Sum of electronic and zero-point Energies -1072.574998 Eh
Sum of electronic and thermal Energies -1072.552351 Eh
Sum of electronic and thermal Enthalpies -1072.551407 Eh
Sum of electronic and thermal Free Energies -1072.627447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3830 1.0714 -2.7319 2.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4000 -129.9410 -136.8153 2.6469 7.8770 -0.3368

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