GENERAL INFO

Title: 000092032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -688.546218537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3717 -0.3503 -0.3481 0.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0143 -85.6684 -76.1696 -1.4981 13.9811 -2.8280

JOB |

Energies

Energy Value Units
SCF Done: -688.546200990 Eh
Zero-point correction 0.217378 Eh
Thermal correction to Energy 0.232940 Eh
Thermal correction to Enthalpy 0.233884 Eh
Thermal correction to Gibbs Free Energy 0.170385 Eh
Sum of electronic and zero-point Energies -688.328823 Eh
Sum of electronic and thermal Energies -688.313261 Eh
Sum of electronic and thermal Enthalpies -688.312317 Eh
Sum of electronic and thermal Free Energies -688.375816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3739 -0.3876 -0.3035 0.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2259 -86.1744 -75.4253 0.0328 13.9893 -1.7692

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