GENERAL INFO

Title: 000061931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -810.768357418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2057 1.7102 -1.2641 2.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9065 -107.7314 -108.7810 6.7238 -5.2691 4.0516

JOB |

Energies

Energy Value Units
SCF Done: -810.768337635 Eh
Zero-point correction 0.371534 Eh
Thermal correction to Energy 0.393175 Eh
Thermal correction to Enthalpy 0.394119 Eh
Thermal correction to Gibbs Free Energy 0.318758 Eh
Sum of electronic and zero-point Energies -810.396804 Eh
Sum of electronic and thermal Energies -810.375163 Eh
Sum of electronic and thermal Enthalpies -810.374219 Eh
Sum of electronic and thermal Free Energies -810.449579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1929 1.6685 1.3205 2.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8173 -107.6976 -109.0091 -6.4613 -5.4450 -4.0764

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