GENERAL INFO

Title: 000221017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30O
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: -625.843736651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.5630 -1.4822 1.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6556 -94.4942 -102.9050 0.0269 -0.0148 1.5411

JOB |

Energies

Energy Value Units
SCF Done: -625.843785988 Eh
Zero-point correction 0.411778 Eh
Thermal correction to Energy 0.432663 Eh
Thermal correction to Enthalpy 0.433607 Eh
Thermal correction to Gibbs Free Energy 0.359747 Eh
Sum of electronic and zero-point Energies -625.432008 Eh
Sum of electronic and thermal Energies -625.411123 Eh
Sum of electronic and thermal Enthalpies -625.410179 Eh
Sum of electronic and thermal Free Energies -625.484039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.6418 -1.4497 1.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6562 -94.6792 -102.7715 0.0137 0.0161 -1.9901

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