GENERAL INFO

Title: 000175752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -773.720273049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9899 1.4292 0.1007 4.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9949 -108.5220 -107.1445 3.8595 0.7283 0.0602

JOB |

Energies

Energy Value Units
SCF Done: -773.720247019 Eh
Zero-point correction 0.377946 Eh
Thermal correction to Energy 0.395910 Eh
Thermal correction to Enthalpy 0.396854 Eh
Thermal correction to Gibbs Free Energy 0.330699 Eh
Sum of electronic and zero-point Energies -773.342301 Eh
Sum of electronic and thermal Energies -773.324337 Eh
Sum of electronic and thermal Enthalpies -773.323393 Eh
Sum of electronic and thermal Free Energies -773.389548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9979 1.4101 0.0131 4.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5468 -108.6777 -107.1558 3.6869 0.6428 0.2287

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