GENERAL INFO

Title: 000237218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144667
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: -660.559207421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5047 -0.3635 -1.4333 1.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0207 -94.7161 -100.7536 -0.3699 0.3823 -1.4686

JOB |

Energies

Energy Value Units
SCF Done: -660.559175449 Eh
Zero-point correction 0.366158 Eh
Thermal correction to Energy 0.385174 Eh
Thermal correction to Enthalpy 0.386118 Eh
Thermal correction to Gibbs Free Energy 0.317388 Eh
Sum of electronic and zero-point Energies -660.193017 Eh
Sum of electronic and thermal Energies -660.174001 Eh
Sum of electronic and thermal Enthalpies -660.173057 Eh
Sum of electronic and thermal Free Energies -660.241788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4753 0.4769 1.4101 1.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2244 -95.0872 -100.4456 -1.0788 0.2418 -2.2993

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