GENERAL INFO

Title: 000275050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O7
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: -879.251251299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9018 1.7728 0.4538 2.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3115 -99.8940 -102.6138 12.1552 2.4406 -6.3456

JOB |

Energies

Energy Value Units
SCF Done: -879.251249479 Eh
Zero-point correction 0.275635 Eh
Thermal correction to Energy 0.294745 Eh
Thermal correction to Enthalpy 0.295689 Eh
Thermal correction to Gibbs Free Energy 0.227334 Eh
Sum of electronic and zero-point Energies -878.975615 Eh
Sum of electronic and thermal Energies -878.956504 Eh
Sum of electronic and thermal Enthalpies -878.955560 Eh
Sum of electronic and thermal Free Energies -879.023916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0404 -1.4833 -0.7768 2.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3289 -108.9048 -96.0585 8.4745 4.9342 0.2117

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