GENERAL INFO

Title: 000014228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 O 2
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: -699.807951050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9079 -1.6219 0.0441 1.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3100 -109.2828 -99.2076 -2.0004 0.0857 0.2946

JOB |

Energies

Energy Value Units
SCF Done: -699.807948785 Eh
Zero-point correction 0.394320 Eh
Thermal correction to Energy 0.415788 Eh
Thermal correction to Enthalpy 0.416732 Eh
Thermal correction to Gibbs Free Energy 0.339528 Eh
Sum of electronic and zero-point Energies -699.413629 Eh
Sum of electronic and thermal Energies -699.392161 Eh
Sum of electronic and thermal Enthalpies -699.391217 Eh
Sum of electronic and thermal Free Energies -699.468421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9072 -1.6228 0.0016 1.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3110 -109.3612 -99.1991 -2.0160 0.0256 0.0177

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