GENERAL INFO

Title: 000109643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -704.331483551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0226 -1.4990 -0.0886 1.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8390 -112.8822 -109.1535 -10.9860 -0.6296 -0.1256

JOB |

Energies

Energy Value Units
SCF Done: -704.331481032 Eh
Zero-point correction 0.468602 Eh
Thermal correction to Energy 0.492247 Eh
Thermal correction to Enthalpy 0.493191 Eh
Thermal correction to Gibbs Free Energy 0.411336 Eh
Sum of electronic and zero-point Energies -703.862879 Eh
Sum of electronic and thermal Energies -703.839234 Eh
Sum of electronic and thermal Enthalpies -703.838290 Eh
Sum of electronic and thermal Free Energies -703.920145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0242 1.5015 0.0188 1.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8150 -112.9146 -109.1499 10.9978 0.1171 0.0503

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