GENERAL INFO

Title: 000091938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58736
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: -688.486338235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2357 1.0569 -0.0266 4.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9591 -84.0880 -78.3456 -7.8086 -5.6120 -3.7122

JOB |

Energies

Energy Value Units
SCF Done: -688.486372525 Eh
Zero-point correction 0.217070 Eh
Thermal correction to Energy 0.232097 Eh
Thermal correction to Enthalpy 0.233041 Eh
Thermal correction to Gibbs Free Energy 0.173992 Eh
Sum of electronic and zero-point Energies -688.269302 Eh
Sum of electronic and thermal Energies -688.254276 Eh
Sum of electronic and thermal Enthalpies -688.253331 Eh
Sum of electronic and thermal Free Energies -688.312381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1879 -1.2208 0.1676 4.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5572 -85.0140 -77.8152 7.8694 4.8970 -3.4300

Report data Creative Commons License
This HTML file Creative Commons License