GENERAL INFO

Title: 000102804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 6
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: -801.771157218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6859 1.3476 0.0112 1.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6943 -101.1365 -79.4451 -5.2598 0.7745 9.3904

JOB |

Energies

Energy Value Units
SCF Done: -801.771133507 Eh
Zero-point correction 0.225695 Eh
Thermal correction to Energy 0.242290 Eh
Thermal correction to Enthalpy 0.243234 Eh
Thermal correction to Gibbs Free Energy 0.182493 Eh
Sum of electronic and zero-point Energies -801.545439 Eh
Sum of electronic and thermal Energies -801.528843 Eh
Sum of electronic and thermal Enthalpies -801.527899 Eh
Sum of electronic and thermal Free Energies -801.588641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6402 -1.3665 0.0978 1.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3340 -103.2788 -77.7431 -3.8217 -0.1367 -7.2674

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