GENERAL INFO

Title: 000060818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1077.64043912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1458 2.8253 -1.4237 3.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1395 -137.3072 -139.9220 3.5082 6.9898 0.9871

JOB |

Energies

Energy Value Units
SCF Done: -1077.64045320 Eh
Zero-point correction 0.444576 Eh
Thermal correction to Energy 0.470899 Eh
Thermal correction to Enthalpy 0.471843 Eh
Thermal correction to Gibbs Free Energy 0.383437 Eh
Sum of electronic and zero-point Energies -1077.195877 Eh
Sum of electronic and thermal Energies -1077.169554 Eh
Sum of electronic and thermal Enthalpies -1077.168610 Eh
Sum of electronic and thermal Free Energies -1077.257017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9903 -2.9503 -1.2791 3.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9191 -137.2359 -139.5285 3.8612 -7.3835 -1.5445

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