GENERAL INFO

Title: 000077032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -586.572750613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 1.6337 0.0092 1.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7588 -93.6439 -90.1106 -11.0006 -0.0607 -0.0285

JOB |

Energies

Energy Value Units
SCF Done: -586.572750685 Eh
Zero-point correction 0.384966 Eh
Thermal correction to Energy 0.404412 Eh
Thermal correction to Enthalpy 0.405356 Eh
Thermal correction to Gibbs Free Energy 0.334434 Eh
Sum of electronic and zero-point Energies -586.187785 Eh
Sum of electronic and thermal Energies -586.168339 Eh
Sum of electronic and thermal Enthalpies -586.167395 Eh
Sum of electronic and thermal Free Energies -586.238316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 1.6337 0.0039 1.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6711 -93.7638 -90.1103 -10.9843 -0.0257 -0.0025

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