GENERAL INFO

Title: 000095645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60809
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: -697.587200238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2915 -1.7990 -0.9854 2.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9738 -92.1630 -88.0902 1.6869 4.7686 2.1594

JOB |

Energies

Energy Value Units
SCF Done: -697.587192654 Eh
Zero-point correction 0.363439 Eh
Thermal correction to Energy 0.384085 Eh
Thermal correction to Enthalpy 0.385029 Eh
Thermal correction to Gibbs Free Energy 0.310606 Eh
Sum of electronic and zero-point Energies -697.223753 Eh
Sum of electronic and thermal Energies -697.203107 Eh
Sum of electronic and thermal Enthalpies -697.202163 Eh
Sum of electronic and thermal Free Energies -697.276587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4057 -1.9058 0.7031 2.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2390 -91.9618 -88.1024 -3.1272 3.3592 -2.6256

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