GENERAL INFO

Title: 000032611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 4
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: -654.984115788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9175 -1.3782 2.3080 5.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7156 -73.7987 -86.1392 4.7797 -4.3906 5.2251

JOB |

Energies

Energy Value Units
SCF Done: -654.984068460 Eh
Zero-point correction 0.283853 Eh
Thermal correction to Energy 0.301169 Eh
Thermal correction to Enthalpy 0.302113 Eh
Thermal correction to Gibbs Free Energy 0.236903 Eh
Sum of electronic and zero-point Energies -654.700216 Eh
Sum of electronic and thermal Energies -654.682899 Eh
Sum of electronic and thermal Enthalpies -654.681955 Eh
Sum of electronic and thermal Free Energies -654.747165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6954 1.6503 2.5765 5.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3380 -73.5835 -85.4728 3.3980 5.4458 -4.7626

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