GENERAL INFO

Title: 000089541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 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: -1116.81702314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9112 0.3559 -0.4553 1.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3069 -128.8293 -154.0118 -4.4506 -9.1842 -6.7647

JOB |

Energies

Energy Value Units
SCF Done: -1116.81698300 Eh
Zero-point correction 0.464401 Eh
Thermal correction to Energy 0.494371 Eh
Thermal correction to Enthalpy 0.495315 Eh
Thermal correction to Gibbs Free Energy 0.401291 Eh
Sum of electronic and zero-point Energies -1116.352582 Eh
Sum of electronic and thermal Energies -1116.322612 Eh
Sum of electronic and thermal Enthalpies -1116.321668 Eh
Sum of electronic and thermal Free Energies -1116.415692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9130 0.3969 -0.4126 1.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4127 -129.5482 -152.1952 -5.8339 -10.3599 -7.9982

Report data Creative Commons License
This HTML file Creative Commons License