GENERAL INFO

Title: 000223043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O6
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: -1109.74065058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2551 -0.5507 -1.1867 1.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2242 -133.1081 -133.5748 -14.4373 -6.9284 5.6107

JOB |

Energies

Energy Value Units
SCF Done: -1109.74062106 Eh
Zero-point correction 0.337799 Eh
Thermal correction to Energy 0.362296 Eh
Thermal correction to Enthalpy 0.363240 Eh
Thermal correction to Gibbs Free Energy 0.282012 Eh
Sum of electronic and zero-point Energies -1109.402822 Eh
Sum of electronic and thermal Energies -1109.378325 Eh
Sum of electronic and thermal Enthalpies -1109.377381 Eh
Sum of electronic and thermal Free Energies -1109.458609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0423 0.4749 1.2445 1.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0351 -138.1538 -134.4768 8.1816 3.7438 2.6611

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