GENERAL INFO

Title: 000069355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -501.346225639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2061 2.2248 1.1448 4.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5037 -68.4072 -60.6995 -3.0003 -1.2628 4.8105

JOB |

Energies

Energy Value Units
SCF Done: -501.346194257 Eh
Zero-point correction 0.225836 Eh
Thermal correction to Energy 0.239087 Eh
Thermal correction to Enthalpy 0.240031 Eh
Thermal correction to Gibbs Free Energy 0.184765 Eh
Sum of electronic and zero-point Energies -501.120358 Eh
Sum of electronic and thermal Energies -501.107107 Eh
Sum of electronic and thermal Enthalpies -501.106163 Eh
Sum of electronic and thermal Free Energies -501.161429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0524 -2.4063 -1.1967 4.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2495 -69.1503 -60.5219 3.2413 1.6833 4.5037

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