GENERAL INFO

Title: 000138239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -576.469323171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4447 -1.2704 0.6451 1.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5811 -63.0945 -69.1662 -3.7526 -6.9155 -4.9667

JOB |

Energies

Energy Value Units
SCF Done: -576.469329433 Eh
Zero-point correction 0.230067 Eh
Thermal correction to Energy 0.244208 Eh
Thermal correction to Enthalpy 0.245152 Eh
Thermal correction to Gibbs Free Energy 0.186737 Eh
Sum of electronic and zero-point Energies -576.239262 Eh
Sum of electronic and thermal Energies -576.225121 Eh
Sum of electronic and thermal Enthalpies -576.224177 Eh
Sum of electronic and thermal Free Energies -576.282592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5198 1.2293 0.6679 1.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5739 -62.8496 -68.6739 -3.1019 7.1378 4.1737

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