GENERAL INFO

Title: 000117856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -774.884561167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4619 1.8852 1.9735 2.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2669 -111.6935 -108.3622 -3.3612 -10.8260 -2.1258

JOB |

Energies

Energy Value Units
SCF Done: -774.884542940 Eh
Zero-point correction 0.393991 Eh
Thermal correction to Energy 0.416749 Eh
Thermal correction to Enthalpy 0.417693 Eh
Thermal correction to Gibbs Free Energy 0.339189 Eh
Sum of electronic and zero-point Energies -774.490552 Eh
Sum of electronic and thermal Energies -774.467794 Eh
Sum of electronic and thermal Enthalpies -774.466850 Eh
Sum of electronic and thermal Free Energies -774.545353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5174 2.3100 -1.4349 2.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0071 -107.7661 -111.0932 -11.5156 0.9330 2.8374

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