GENERAL INFO

Title: 000087243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -762.268728642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6788 0.7921 -3.7297 5.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8888 -80.2337 -93.6589 3.9716 -7.7357 5.0156

JOB |

Energies

Energy Value Units
SCF Done: -762.268704784 Eh
Zero-point correction 0.186133 Eh
Thermal correction to Energy 0.199974 Eh
Thermal correction to Enthalpy 0.200918 Eh
Thermal correction to Gibbs Free Energy 0.144273 Eh
Sum of electronic and zero-point Energies -762.082572 Eh
Sum of electronic and thermal Energies -762.068731 Eh
Sum of electronic and thermal Enthalpies -762.067786 Eh
Sum of electronic and thermal Free Energies -762.124432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0553 1.4539 3.0838 5.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2992 -78.6587 -92.3378 -0.3617 10.3245 -3.4399

Report data Creative Commons License
This HTML file Creative Commons License