GENERAL INFO

Title: 000193394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -650.425160880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0772 1.0579 1.3087 1.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1961 -77.9027 -77.2637 4.2233 -0.1592 -0.3223

JOB |

Energies

Energy Value Units
SCF Done: -650.425130187 Eh
Zero-point correction 0.209888 Eh
Thermal correction to Energy 0.224325 Eh
Thermal correction to Enthalpy 0.225269 Eh
Thermal correction to Gibbs Free Energy 0.168991 Eh
Sum of electronic and zero-point Energies -650.215242 Eh
Sum of electronic and thermal Energies -650.200805 Eh
Sum of electronic and thermal Enthalpies -650.199861 Eh
Sum of electronic and thermal Free Energies -650.256139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3963 0.4837 1.3447 1.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4377 -72.4320 -77.5151 9.1554 0.6290 -0.0718

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