GENERAL INFO

Title: 000271472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28O7
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: -1189.68939677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0318 1.8865 0.6401 2.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7863 -137.4301 -139.8439 -4.9568 11.4513 2.6089

JOB |

Energies

Energy Value Units
SCF Done: -1189.68934056 Eh
Zero-point correction 0.428585 Eh
Thermal correction to Energy 0.458294 Eh
Thermal correction to Enthalpy 0.459238 Eh
Thermal correction to Gibbs Free Energy 0.364320 Eh
Sum of electronic and zero-point Energies -1189.260756 Eh
Sum of electronic and thermal Energies -1189.231047 Eh
Sum of electronic and thermal Enthalpies -1189.230102 Eh
Sum of electronic and thermal Free Energies -1189.325020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7262 2.2019 -0.5232 2.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3756 -137.2127 -139.1953 4.1361 10.7026 -0.7250

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