GENERAL INFO

Title: 000011622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -585.398814476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3316 2.9363 -0.6296 3.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6558 -94.8227 -88.1355 19.0281 -4.1933 1.1500

JOB |

Energies

Energy Value Units
SCF Done: -585.398685332 Eh
Zero-point correction 0.360758 Eh
Thermal correction to Energy 0.379169 Eh
Thermal correction to Enthalpy 0.380113 Eh
Thermal correction to Gibbs Free Energy 0.310799 Eh
Sum of electronic and zero-point Energies -585.037927 Eh
Sum of electronic and thermal Energies -585.019516 Eh
Sum of electronic and thermal Enthalpies -585.018572 Eh
Sum of electronic and thermal Free Energies -585.087886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3217 -2.9906 0.2853 3.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5977 -95.2584 -87.9159 -19.7068 1.9568 0.1413

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