GENERAL INFO

Title: 000136392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69660
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: -586.593131698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0125 -0.3393 -1.6076 1.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7851 -87.3756 -96.2971 0.0648 -0.0019 1.7750

JOB |

Energies

Energy Value Units
SCF Done: -586.593097754 Eh
Zero-point correction 0.384260 Eh
Thermal correction to Energy 0.403537 Eh
Thermal correction to Enthalpy 0.404481 Eh
Thermal correction to Gibbs Free Energy 0.335723 Eh
Sum of electronic and zero-point Energies -586.208837 Eh
Sum of electronic and thermal Energies -586.189561 Eh
Sum of electronic and thermal Enthalpies -586.188616 Eh
Sum of electronic and thermal Free Energies -586.257375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -0.3770 -1.5992 1.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7858 -87.2875 -96.4151 -0.0052 -0.0083 1.5788

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