GENERAL INFO

Title: 000069383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -736.837787954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1192 -0.6646 3.0809 3.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9486 -95.6441 -102.8384 2.2000 10.0956 -3.4627

JOB |

Energies

Energy Value Units
SCF Done: -736.837806948 Eh
Zero-point correction 0.391402 Eh
Thermal correction to Energy 0.412883 Eh
Thermal correction to Enthalpy 0.413827 Eh
Thermal correction to Gibbs Free Energy 0.338286 Eh
Sum of electronic and zero-point Energies -736.446405 Eh
Sum of electronic and thermal Energies -736.424924 Eh
Sum of electronic and thermal Enthalpies -736.423980 Eh
Sum of electronic and thermal Free Energies -736.499521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0637 -0.7434 3.0643 3.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1877 -96.4757 -102.7997 3.2839 9.3900 -5.1781

Report data Creative Commons License
This HTML file Creative Commons License