GENERAL INFO

Title: 000152262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -1151.67180260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4713 -0.1670 -4.2316 4.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9029 -133.9345 -148.4027 4.4687 -13.2137 4.3574

JOB |

Energies

Energy Value Units
SCF Done: -1151.67180666 Eh
Zero-point correction 0.424866 Eh
Thermal correction to Energy 0.452598 Eh
Thermal correction to Enthalpy 0.453542 Eh
Thermal correction to Gibbs Free Energy 0.360761 Eh
Sum of electronic and zero-point Energies -1151.246940 Eh
Sum of electronic and thermal Energies -1151.219208 Eh
Sum of electronic and thermal Enthalpies -1151.218264 Eh
Sum of electronic and thermal Free Energies -1151.311046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4793 -0.1608 -4.2291 4.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2778 -134.1082 -148.3831 4.3305 -13.6947 4.6895

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