GENERAL INFO

Title: 000186446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110434
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: -1072.93030499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8634 -0.1145 1.4437 3.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2866 -126.6901 -141.4011 6.6264 -13.6596 2.0254

JOB |

Energies

Energy Value Units
SCF Done: -1072.93018970 Eh
Zero-point correction 0.356890 Eh
Thermal correction to Energy 0.379800 Eh
Thermal correction to Enthalpy 0.380744 Eh
Thermal correction to Gibbs Free Energy 0.304615 Eh
Sum of electronic and zero-point Energies -1072.573300 Eh
Sum of electronic and thermal Energies -1072.550390 Eh
Sum of electronic and thermal Enthalpies -1072.549445 Eh
Sum of electronic and thermal Free Energies -1072.625574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8066 0.4876 -1.4782 3.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3764 -127.4275 -142.1587 -0.2081 14.1994 2.9946

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