GENERAL INFO

Title: 000228418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O6
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: -1112.11830074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4785 0.1130 -0.1284 0.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1588 -134.9011 -128.0477 0.5472 -9.2546 1.3325

JOB |

Energies

Energy Value Units
SCF Done: -1112.11832902 Eh
Zero-point correction 0.384990 Eh
Thermal correction to Energy 0.409360 Eh
Thermal correction to Enthalpy 0.410304 Eh
Thermal correction to Gibbs Free Energy 0.331027 Eh
Sum of electronic and zero-point Energies -1111.733339 Eh
Sum of electronic and thermal Energies -1111.708969 Eh
Sum of electronic and thermal Enthalpies -1111.708025 Eh
Sum of electronic and thermal Free Energies -1111.787303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4588 0.1925 -0.1038 0.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2269 -134.5043 -128.3697 2.2942 -9.1837 -0.6297

Report data Creative Commons License
This HTML file Creative Commons License