GENERAL INFO

Title: 000137138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -625.840625649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8351 0.2817 0.8688 2.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1206 -96.0183 -96.4486 1.2299 5.1073 3.0335

JOB |

Energies

Energy Value Units
SCF Done: -625.840611749 Eh
Zero-point correction 0.412229 Eh
Thermal correction to Energy 0.432260 Eh
Thermal correction to Enthalpy 0.433204 Eh
Thermal correction to Gibbs Free Energy 0.361251 Eh
Sum of electronic and zero-point Energies -625.428382 Eh
Sum of electronic and thermal Energies -625.408352 Eh
Sum of electronic and thermal Enthalpies -625.407407 Eh
Sum of electronic and thermal Free Energies -625.479361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8356 -0.2876 -0.8658 2.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1470 -95.9272 -96.5444 -1.2128 -5.1091 3.0439

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