GENERAL INFO

Title: 000105735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 O 5
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: -1034.60714774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4488 4.7333 -1.6399 5.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7835 -126.7943 -121.8856 11.4187 6.7112 -18.5069

JOB |

Energies

Energy Value Units
SCF Done: -1034.60723778 Eh
Zero-point correction 0.336554 Eh
Thermal correction to Energy 0.358407 Eh
Thermal correction to Enthalpy 0.359351 Eh
Thermal correction to Gibbs Free Energy 0.284979 Eh
Sum of electronic and zero-point Energies -1034.270684 Eh
Sum of electronic and thermal Energies -1034.248831 Eh
Sum of electronic and thermal Enthalpies -1034.247887 Eh
Sum of electronic and thermal Free Energies -1034.322259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8863 4.9112 1.5131 5.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0291 -123.1849 -124.2958 -7.4914 10.3385 18.1503

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