GENERAL INFO

Title: 000249205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O5
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: -766.997252300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0905 -0.9573 0.7790 3.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1350 -84.3442 -89.5288 2.3681 -6.2584 11.7332

JOB |

Energies

Energy Value Units
SCF Done: -766.997246943 Eh
Zero-point correction 0.270971 Eh
Thermal correction to Energy 0.287889 Eh
Thermal correction to Enthalpy 0.288833 Eh
Thermal correction to Gibbs Free Energy 0.223042 Eh
Sum of electronic and zero-point Energies -766.726276 Eh
Sum of electronic and thermal Energies -766.709358 Eh
Sum of electronic and thermal Enthalpies -766.708414 Eh
Sum of electronic and thermal Free Energies -766.774205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2289 -0.3662 0.7153 3.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3095 -74.9207 -96.8282 -0.4193 -4.7966 -0.1933

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