GENERAL INFO

Title: 000069820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 3
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: -539.441701125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3256 1.4002 -1.3472 2.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5700 -72.6883 -65.4306 -5.7197 -8.7931 1.8602

JOB |

Energies

Energy Value Units
SCF Done: -539.441698210 Eh
Zero-point correction 0.231945 Eh
Thermal correction to Energy 0.245707 Eh
Thermal correction to Enthalpy 0.246651 Eh
Thermal correction to Gibbs Free Energy 0.189523 Eh
Sum of electronic and zero-point Energies -539.209753 Eh
Sum of electronic and thermal Energies -539.195992 Eh
Sum of electronic and thermal Enthalpies -539.195047 Eh
Sum of electronic and thermal Free Energies -539.252176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3291 -1.3767 1.3678 2.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1961 -72.7628 -65.5412 5.9919 8.6992 1.8751

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