GENERAL INFO

Title: 000035319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24501
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: -763.397006240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2632 -1.9668 0.1810 1.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2021 -103.7975 -86.0460 2.5411 -2.8290 17.3570

JOB |

Energies

Energy Value Units
SCF Done: -763.396978200 Eh
Zero-point correction 0.205105 Eh
Thermal correction to Energy 0.220515 Eh
Thermal correction to Enthalpy 0.221460 Eh
Thermal correction to Gibbs Free Energy 0.160288 Eh
Sum of electronic and zero-point Energies -763.191873 Eh
Sum of electronic and thermal Energies -763.176463 Eh
Sum of electronic and thermal Enthalpies -763.175519 Eh
Sum of electronic and thermal Free Energies -763.236690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1625 -1.9660 -0.2830 1.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6897 -101.9280 -87.6458 -3.8680 -4.0386 -17.9254

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