GENERAL INFO

Title: 000172561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107792
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: -654.966422001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7023 1.7331 -0.4262 1.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4978 -76.5502 -84.4264 -2.2453 -21.6932 1.1193

JOB |

Energies

Energy Value Units
SCF Done: -654.966426955 Eh
Zero-point correction 0.284850 Eh
Thermal correction to Energy 0.302365 Eh
Thermal correction to Enthalpy 0.303309 Eh
Thermal correction to Gibbs Free Energy 0.236052 Eh
Sum of electronic and zero-point Energies -654.681577 Eh
Sum of electronic and thermal Energies -654.664062 Eh
Sum of electronic and thermal Enthalpies -654.663118 Eh
Sum of electronic and thermal Free Energies -654.730375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7032 1.7225 -0.4660 1.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0217 -76.6170 -82.9738 -3.1816 -22.3703 1.1380

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