GENERAL INFO

Title: 000140584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -547.336305235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5303 1.3231 -0.1102 2.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4951 -84.4532 -83.0471 -4.1318 -0.5964 -2.5080

JOB |

Energies

Energy Value Units
SCF Done: -547.336299110 Eh
Zero-point correction 0.356916 Eh
Thermal correction to Energy 0.374688 Eh
Thermal correction to Enthalpy 0.375632 Eh
Thermal correction to Gibbs Free Energy 0.309876 Eh
Sum of electronic and zero-point Energies -546.979383 Eh
Sum of electronic and thermal Energies -546.961611 Eh
Sum of electronic and thermal Enthalpies -546.960667 Eh
Sum of electronic and thermal Free Energies -547.026423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4078 -1.4522 0.1117 2.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6576 -85.2337 -83.0145 4.9858 0.4349 -2.5962

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