GENERAL INFO

Title: 000258074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O5
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: -650.448772820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9798 0.3381 0.2276 4.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1024 -74.6787 -79.0854 3.8924 0.5880 -6.4016

JOB |

Energies

Energy Value Units
SCF Done: -650.448816337 Eh
Zero-point correction 0.214425 Eh
Thermal correction to Energy 0.227165 Eh
Thermal correction to Enthalpy 0.228109 Eh
Thermal correction to Gibbs Free Energy 0.176494 Eh
Sum of electronic and zero-point Energies -650.234391 Eh
Sum of electronic and thermal Energies -650.221651 Eh
Sum of electronic and thermal Enthalpies -650.220707 Eh
Sum of electronic and thermal Free Energies -650.272322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7156 -1.4884 -0.7159 4.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1561 -71.6458 -78.8916 -7.1267 -3.2079 -5.3174

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