GENERAL INFO

Title: 000081758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1071.67752963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9805 -1.0085 2.4475 4.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9154 -117.0348 -135.7777 8.1417 -0.4549 0.0422

JOB |

Energies

Energy Value Units
SCF Done: -1071.67752668 Eh
Zero-point correction 0.331740 Eh
Thermal correction to Energy 0.356039 Eh
Thermal correction to Enthalpy 0.356984 Eh
Thermal correction to Gibbs Free Energy 0.274167 Eh
Sum of electronic and zero-point Energies -1071.345787 Eh
Sum of electronic and thermal Energies -1071.321487 Eh
Sum of electronic and thermal Enthalpies -1071.320543 Eh
Sum of electronic and thermal Free Energies -1071.403360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9910 -0.9123 2.4676 4.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6774 -117.4755 -134.3908 6.8565 -0.2371 -1.8739

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