GENERAL INFO

Title: 000034541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21191
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: -704.341571707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7693 -1.0031 0.0457 2.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5399 -107.6335 -110.9122 4.5518 1.3427 -2.4375

JOB |

Energies

Energy Value Units
SCF Done: -704.341598705 Eh
Zero-point correction 0.468545 Eh
Thermal correction to Energy 0.491990 Eh
Thermal correction to Enthalpy 0.492935 Eh
Thermal correction to Gibbs Free Energy 0.411366 Eh
Sum of electronic and zero-point Energies -703.873053 Eh
Sum of electronic and thermal Energies -703.849608 Eh
Sum of electronic and thermal Enthalpies -703.848664 Eh
Sum of electronic and thermal Free Energies -703.930232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7665 -1.0046 0.0963 2.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5643 -107.8691 -110.6600 4.6640 1.1036 -2.5956

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