GENERAL INFO

Title: 000232243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O2
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: -699.807483554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4775 1.5225 -0.6321 1.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5777 -104.9716 -100.2298 3.0009 2.7339 5.2663

JOB |

Energies

Energy Value Units
SCF Done: -699.807448011 Eh
Zero-point correction 0.394132 Eh
Thermal correction to Energy 0.414485 Eh
Thermal correction to Enthalpy 0.415429 Eh
Thermal correction to Gibbs Free Energy 0.342986 Eh
Sum of electronic and zero-point Energies -699.413316 Eh
Sum of electronic and thermal Energies -699.392963 Eh
Sum of electronic and thermal Enthalpies -699.392019 Eh
Sum of electronic and thermal Free Energies -699.464462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3585 -0.8598 0.6010 1.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9445 -99.2956 -100.4650 -3.9139 1.1920 5.7238

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