GENERAL INFO

Title: 000181293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106251
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: -1071.71744600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8937 3.1763 2.7962 4.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8016 -142.2904 -127.2585 -7.8464 -1.5394 -13.7857

JOB |

Energies

Energy Value Units
SCF Done: -1071.71746612 Eh
Zero-point correction 0.336211 Eh
Thermal correction to Energy 0.357532 Eh
Thermal correction to Enthalpy 0.358477 Eh
Thermal correction to Gibbs Free Energy 0.287091 Eh
Sum of electronic and zero-point Energies -1071.381255 Eh
Sum of electronic and thermal Energies -1071.359934 Eh
Sum of electronic and thermal Enthalpies -1071.358989 Eh
Sum of electronic and thermal Free Energies -1071.430375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3946 -2.7664 -2.8467 4.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7471 -138.7570 -128.1814 11.2148 3.7237 -13.7025

Report data Creative Commons License
This HTML file Creative Commons License