GENERAL INFO

Title: 000158599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -1150.37654844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4552 0.3645 -0.1447 0.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1522 -147.2250 -140.3757 -9.3700 2.4987 -9.2613

JOB |

Energies

Energy Value Units
SCF Done: -1150.37652466 Eh
Zero-point correction 0.406905 Eh
Thermal correction to Energy 0.429904 Eh
Thermal correction to Enthalpy 0.430848 Eh
Thermal correction to Gibbs Free Energy 0.355548 Eh
Sum of electronic and zero-point Energies -1149.969620 Eh
Sum of electronic and thermal Energies -1149.946621 Eh
Sum of electronic and thermal Enthalpies -1149.945676 Eh
Sum of electronic and thermal Free Energies -1150.020977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4419 0.3587 -0.1904 0.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6583 -149.4957 -138.7127 -8.6182 3.2371 -8.1171

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