GENERAL INFO

Title: 000121775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 7
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: -837.657948766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0013 4.1877 -1.3855 4.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2526 -98.5697 -83.2801 -1.3618 3.1507 -7.3491

JOB |

Energies

Energy Value Units
SCF Done: -837.657945983 Eh
Zero-point correction 0.201679 Eh
Thermal correction to Energy 0.218586 Eh
Thermal correction to Enthalpy 0.219530 Eh
Thermal correction to Gibbs Free Energy 0.154973 Eh
Sum of electronic and zero-point Energies -837.456267 Eh
Sum of electronic and thermal Energies -837.439360 Eh
Sum of electronic and thermal Enthalpies -837.438416 Eh
Sum of electronic and thermal Free Energies -837.502973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0329 -4.2163 1.2707 4.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2382 -98.1645 -84.1986 1.3197 -2.6646 -6.8984

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