GENERAL INFO

Title: 000079589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 8
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: -990.076676243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -0.0003 -3.1820 3.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2552 -74.9869 -103.3366 -1.6328 -0.0164 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -990.076694028 Eh
Zero-point correction 0.237692 Eh
Thermal correction to Energy 0.259159 Eh
Thermal correction to Enthalpy 0.260103 Eh
Thermal correction to Gibbs Free Energy 0.184797 Eh
Sum of electronic and zero-point Energies -989.839002 Eh
Sum of electronic and thermal Energies -989.817535 Eh
Sum of electronic and thermal Enthalpies -989.816591 Eh
Sum of electronic and thermal Free Energies -989.891897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0031 -3.1820 3.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1163 -105.1254 -103.5400 2.5636 0.0031 -0.0160

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