GENERAL INFO

Title: 000142637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 3
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: -697.605344229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6021 2.0615 1.5499 3.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8612 -99.2299 -95.2602 7.7409 -1.1022 -6.5703

JOB |

Energies

Energy Value Units
SCF Done: -697.605301287 Eh
Zero-point correction 0.363755 Eh
Thermal correction to Energy 0.382957 Eh
Thermal correction to Enthalpy 0.383901 Eh
Thermal correction to Gibbs Free Energy 0.314382 Eh
Sum of electronic and zero-point Energies -697.241546 Eh
Sum of electronic and thermal Energies -697.222344 Eh
Sum of electronic and thermal Enthalpies -697.221400 Eh
Sum of electronic and thermal Free Energies -697.290920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4548 -2.0413 1.7129 3.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3640 -99.3204 -95.8004 7.3073 1.1603 7.0264

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