GENERAL INFO

Title: 000155448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -1039.58967240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7599 -0.2012 -0.3366 1.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6024 -121.3446 -130.9896 2.1191 -3.5496 -5.2552

JOB |

Energies

Energy Value Units
SCF Done: -1039.58961948 Eh
Zero-point correction 0.439549 Eh
Thermal correction to Energy 0.464676 Eh
Thermal correction to Enthalpy 0.465620 Eh
Thermal correction to Gibbs Free Energy 0.382054 Eh
Sum of electronic and zero-point Energies -1039.150070 Eh
Sum of electronic and thermal Energies -1039.124943 Eh
Sum of electronic and thermal Enthalpies -1039.123999 Eh
Sum of electronic and thermal Free Energies -1039.207566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7639 -0.1929 0.3186 1.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6799 -122.1771 -130.1676 -2.1984 -3.7310 5.7881

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