GENERAL INFO

Title: 000188029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 7
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: -1109.94472388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4447 -2.8216 0.3518 2.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2133 -153.2399 -123.8057 -1.3023 -2.9329 -0.9808

JOB |

Energies

Energy Value Units
SCF Done: -1109.94462340 Eh
Zero-point correction 0.356058 Eh
Thermal correction to Energy 0.377293 Eh
Thermal correction to Enthalpy 0.378237 Eh
Thermal correction to Gibbs Free Energy 0.304959 Eh
Sum of electronic and zero-point Energies -1109.588565 Eh
Sum of electronic and thermal Energies -1109.567331 Eh
Sum of electronic and thermal Enthalpies -1109.566386 Eh
Sum of electronic and thermal Free Energies -1109.639664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1778 2.7732 -0.7480 2.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0545 -147.9583 -129.5114 -1.7029 3.7050 10.9639

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