GENERAL INFO

Title: 000062333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -763.682077114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0129 -3.9560 0.2194 3.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3505 -83.2275 -87.3104 -0.1032 -4.1784 0.0215

JOB |

Energies

Energy Value Units
SCF Done: -763.682079310 Eh
Zero-point correction 0.219891 Eh
Thermal correction to Energy 0.236773 Eh
Thermal correction to Enthalpy 0.237717 Eh
Thermal correction to Gibbs Free Energy 0.173012 Eh
Sum of electronic and zero-point Energies -763.462189 Eh
Sum of electronic and thermal Energies -763.445307 Eh
Sum of electronic and thermal Enthalpies -763.444362 Eh
Sum of electronic and thermal Free Energies -763.509068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0097 3.9621 0.0069 3.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1673 -83.9943 -87.4780 0.0106 3.6124 -0.0400

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