GENERAL INFO

Title: 000094600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 2
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: -622.464347735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0819 1.9989 1.4330 3.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4511 -90.6644 -90.6971 -12.7729 -12.8248 -0.1154

JOB |

Energies

Energy Value Units
SCF Done: -622.464386263 Eh
Zero-point correction 0.361070 Eh
Thermal correction to Energy 0.380028 Eh
Thermal correction to Enthalpy 0.380972 Eh
Thermal correction to Gibbs Free Energy 0.310545 Eh
Sum of electronic and zero-point Energies -622.103316 Eh
Sum of electronic and thermal Energies -622.084358 Eh
Sum of electronic and thermal Enthalpies -622.083414 Eh
Sum of electronic and thermal Free Energies -622.153841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0719 -2.0755 -1.3350 3.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1904 -90.7738 -90.7213 13.3916 12.1772 -0.1915

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