GENERAL INFO

Title: 000092926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59684
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: -810.827269617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9648 0.1008 2.0333 3.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9784 -109.8872 -108.2233 -7.0992 -5.3769 4.8982

JOB |

Energies

Energy Value Units
SCF Done: -810.827229349 Eh
Zero-point correction 0.374202 Eh
Thermal correction to Energy 0.396411 Eh
Thermal correction to Enthalpy 0.397355 Eh
Thermal correction to Gibbs Free Energy 0.317327 Eh
Sum of electronic and zero-point Energies -810.453027 Eh
Sum of electronic and thermal Energies -810.430819 Eh
Sum of electronic and thermal Enthalpies -810.429874 Eh
Sum of electronic and thermal Free Energies -810.509903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9471 -0.0892 -2.0595 3.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6324 -110.7661 -107.1266 5.9658 -6.6237 -4.6166

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