GENERAL INFO

Title: 000062241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 1
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: -700.740058464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1871 0.0078 -1.3950 1.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5860 -106.5661 -108.2226 -1.7246 -4.8832 -0.2189

JOB |

Energies

Energy Value Units
SCF Done: -700.740096597 Eh
Zero-point correction 0.406834 Eh
Thermal correction to Energy 0.424028 Eh
Thermal correction to Enthalpy 0.424972 Eh
Thermal correction to Gibbs Free Energy 0.365368 Eh
Sum of electronic and zero-point Energies -700.333262 Eh
Sum of electronic and thermal Energies -700.316069 Eh
Sum of electronic and thermal Enthalpies -700.315125 Eh
Sum of electronic and thermal Free Energies -700.374728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1730 -0.0206 1.3965 1.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4065 -106.6266 -108.3530 1.6446 4.8270 -0.3308

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