GENERAL INFO

Title: 000073751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 O 1
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: -585.399195768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2058 -2.9669 -0.1175 2.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5455 -94.8086 -87.8320 14.4348 0.5996 -0.2469

JOB |

Energies

Energy Value Units
SCF Done: -585.399194529 Eh
Zero-point correction 0.361470 Eh
Thermal correction to Energy 0.379678 Eh
Thermal correction to Enthalpy 0.380622 Eh
Thermal correction to Gibbs Free Energy 0.312647 Eh
Sum of electronic and zero-point Energies -585.037725 Eh
Sum of electronic and thermal Energies -585.019516 Eh
Sum of electronic and thermal Enthalpies -585.018572 Eh
Sum of electronic and thermal Free Energies -585.086547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1984 -2.9695 0.0331 2.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5069 -94.9043 -87.8234 -14.6861 0.1903 0.0449

Report data Creative Commons License
This HTML file Creative Commons License