GENERAL INFO

Title: 000251319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155115
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: -660.518067425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0290 -0.2140 -0.3831 2.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5255 -94.8740 -92.9685 1.7266 4.7790 -2.2089

JOB |

Energies

Energy Value Units
SCF Done: -660.517989986 Eh
Zero-point correction 0.369566 Eh
Thermal correction to Energy 0.387455 Eh
Thermal correction to Enthalpy 0.388399 Eh
Thermal correction to Gibbs Free Energy 0.320488 Eh
Sum of electronic and zero-point Energies -660.148424 Eh
Sum of electronic and thermal Energies -660.130535 Eh
Sum of electronic and thermal Enthalpies -660.129591 Eh
Sum of electronic and thermal Free Energies -660.197502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0087 -0.2132 0.4771 2.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5123 -91.4488 -96.4370 3.5237 -2.8716 1.3568

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