GENERAL INFO

Title: 000094900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61428
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: -650.425948887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.0098 0.0006 2.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0772 -73.1616 -69.6448 -0.0022 -11.4086 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -650.425950229 Eh
Zero-point correction 0.210661 Eh
Thermal correction to Energy 0.225596 Eh
Thermal correction to Enthalpy 0.226541 Eh
Thermal correction to Gibbs Free Energy 0.164663 Eh
Sum of electronic and zero-point Energies -650.215289 Eh
Sum of electronic and thermal Energies -650.200354 Eh
Sum of electronic and thermal Enthalpies -650.199410 Eh
Sum of electronic and thermal Free Energies -650.261287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.0098 0.0000 2.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3344 -73.3161 -69.3874 0.0003 -11.6686 -0.0009

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