GENERAL INFO

Title: 000184296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112791
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: -1071.64940688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7814 -0.3913 2.1399 2.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8047 -126.2289 -148.8290 -0.3451 5.0415 -5.8537

JOB |

Energies

Energy Value Units
SCF Done: -1071.64933183 Eh
Zero-point correction 0.332928 Eh
Thermal correction to Energy 0.355673 Eh
Thermal correction to Enthalpy 0.356618 Eh
Thermal correction to Gibbs Free Energy 0.279578 Eh
Sum of electronic and zero-point Energies -1071.316403 Eh
Sum of electronic and thermal Energies -1071.293658 Eh
Sum of electronic and thermal Enthalpies -1071.292714 Eh
Sum of electronic and thermal Free Energies -1071.369754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6917 1.3187 -1.8189 2.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4051 -124.5033 -149.9519 3.5624 -4.2810 3.1193

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