GENERAL INFO

Title: 000228779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O2
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: -660.533385595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1510 -0.8523 0.0641 1.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5923 -98.1709 -93.6636 -6.9046 2.4223 1.1239

JOB |

Energies

Energy Value Units
SCF Done: -660.533329148 Eh
Zero-point correction 0.367121 Eh
Thermal correction to Energy 0.385202 Eh
Thermal correction to Enthalpy 0.386146 Eh
Thermal correction to Gibbs Free Energy 0.318882 Eh
Sum of electronic and zero-point Energies -660.166209 Eh
Sum of electronic and thermal Energies -660.148127 Eh
Sum of electronic and thermal Enthalpies -660.147183 Eh
Sum of electronic and thermal Free Energies -660.214447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1755 0.7132 0.4058 1.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0848 -96.7053 -95.6431 -4.8417 -4.8375 -2.7365

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