GENERAL INFO

Title: 000077947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -733.396065123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6970 0.6021 -0.0812 1.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9475 -88.0219 -93.9383 2.5782 -0.7691 1.1732

JOB |

Energies

Energy Value Units
SCF Done: -733.396106521 Eh
Zero-point correction 0.334250 Eh
Thermal correction to Energy 0.354891 Eh
Thermal correction to Enthalpy 0.355835 Eh
Thermal correction to Gibbs Free Energy 0.286346 Eh
Sum of electronic and zero-point Energies -733.061857 Eh
Sum of electronic and thermal Energies -733.041216 Eh
Sum of electronic and thermal Enthalpies -733.040272 Eh
Sum of electronic and thermal Free Energies -733.109760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7114 -0.5025 -0.2600 1.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7878 -87.5479 -94.2532 2.4074 0.7360 -0.2808

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