GENERAL INFO

Title: 000184900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -763.453582817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7981 -0.6323 -1.0714 2.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1426 -103.3576 -89.2456 3.8938 -2.2070 -4.4673

JOB |

Energies

Energy Value Units
SCF Done: -763.453596824 Eh
Zero-point correction 0.205583 Eh
Thermal correction to Energy 0.220806 Eh
Thermal correction to Enthalpy 0.221750 Eh
Thermal correction to Gibbs Free Energy 0.162067 Eh
Sum of electronic and zero-point Energies -763.248014 Eh
Sum of electronic and thermal Energies -763.232791 Eh
Sum of electronic and thermal Enthalpies -763.231847 Eh
Sum of electronic and thermal Free Energies -763.291530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4919 1.5374 0.4377 2.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6095 -90.3948 -100.2763 3.2195 6.6682 -5.7369

Report data Creative Commons License
This HTML file Creative Commons License