GENERAL INFO

Title: 000008835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -698.593780568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3706 -0.4023 -1.1834 1.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9950 -98.9845 -103.4915 -3.3411 4.4303 -1.6185

JOB |

Energies

Energy Value Units
SCF Done: -698.593738740 Eh
Zero-point correction 0.370862 Eh
Thermal correction to Energy 0.390517 Eh
Thermal correction to Enthalpy 0.391461 Eh
Thermal correction to Gibbs Free Energy 0.321327 Eh
Sum of electronic and zero-point Energies -698.222877 Eh
Sum of electronic and thermal Energies -698.203222 Eh
Sum of electronic and thermal Enthalpies -698.202278 Eh
Sum of electronic and thermal Free Energies -698.272412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3913 -0.4163 -1.1715 1.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8306 -99.9998 -103.6353 -2.5389 4.5112 -1.1059

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