GENERAL INFO

Title: 000067147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41481
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: -733.488420540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0083 1.3198 1.9884 2.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5044 -86.6621 -97.7430 -2.0175 -4.4083 1.4447

JOB |

Energies

Energy Value Units
SCF Done: -733.488450479 Eh
Zero-point correction 0.339952 Eh
Thermal correction to Energy 0.360181 Eh
Thermal correction to Enthalpy 0.361125 Eh
Thermal correction to Gibbs Free Energy 0.287995 Eh
Sum of electronic and zero-point Energies -733.148499 Eh
Sum of electronic and thermal Energies -733.128269 Eh
Sum of electronic and thermal Enthalpies -733.127325 Eh
Sum of electronic and thermal Free Energies -733.200456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1248 -1.6763 1.6938 2.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9416 -86.2412 -97.8060 -2.9416 4.1758 0.5445

Report data Creative Commons License
This HTML file Creative Commons License