GENERAL INFO

Title: 000057186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 2
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: -700.962259392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2446 -0.3913 -0.0444 0.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5691 -103.2628 -101.6540 14.1021 0.8171 0.0421

JOB |

Energies

Energy Value Units
SCF Done: -700.962256883 Eh
Zero-point correction 0.417030 Eh
Thermal correction to Energy 0.439113 Eh
Thermal correction to Enthalpy 0.440058 Eh
Thermal correction to Gibbs Free Energy 0.361900 Eh
Sum of electronic and zero-point Energies -700.545226 Eh
Sum of electronic and thermal Energies -700.523143 Eh
Sum of electronic and thermal Enthalpies -700.522199 Eh
Sum of electronic and thermal Free Energies -700.600357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2442 -0.3928 -0.0319 0.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5379 -103.2870 -101.6596 14.1181 0.3519 0.0691

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