GENERAL INFO

Title: 000240206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O2
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: -698.597927662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8941 -1.8266 0.1103 2.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0336 -101.9308 -102.7866 2.8944 -0.9130 0.9189

JOB |

Energies

Energy Value Units
SCF Done: -698.597941838 Eh
Zero-point correction 0.374445 Eh
Thermal correction to Energy 0.391929 Eh
Thermal correction to Enthalpy 0.392873 Eh
Thermal correction to Gibbs Free Energy 0.332023 Eh
Sum of electronic and zero-point Energies -698.223496 Eh
Sum of electronic and thermal Energies -698.206013 Eh
Sum of electronic and thermal Enthalpies -698.205069 Eh
Sum of electronic and thermal Free Energies -698.265919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9026 -1.8204 0.1401 2.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0074 -101.9766 -102.8265 2.8232 -0.9257 0.9407

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