GENERAL INFO

Title: 000251308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O2
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: -622.484433086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4350 -1.7205 2.3009 3.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5321 -85.5925 -92.4112 2.2581 2.3653 1.0604

JOB |

Energies

Energy Value Units
SCF Done: -622.484414749 Eh
Zero-point correction 0.359692 Eh
Thermal correction to Energy 0.378225 Eh
Thermal correction to Enthalpy 0.379169 Eh
Thermal correction to Gibbs Free Energy 0.312752 Eh
Sum of electronic and zero-point Energies -622.124723 Eh
Sum of electronic and thermal Energies -622.106190 Eh
Sum of electronic and thermal Enthalpies -622.105245 Eh
Sum of electronic and thermal Free Energies -622.171663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3913 -1.3645 -2.5699 3.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4088 -85.3748 -92.4608 -2.5097 1.8598 0.0966

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