GENERAL INFO

Title: 000107284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -778.287563190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2317 0.4868 1.1946 1.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8623 -115.1136 -123.0478 -1.7752 -1.0994 -6.4932

JOB |

Energies

Energy Value Units
SCF Done: -778.287477127 Eh
Zero-point correction 0.448898 Eh
Thermal correction to Energy 0.472415 Eh
Thermal correction to Enthalpy 0.473359 Eh
Thermal correction to Gibbs Free Energy 0.391300 Eh
Sum of electronic and zero-point Energies -777.838579 Eh
Sum of electronic and thermal Energies -777.815062 Eh
Sum of electronic and thermal Enthalpies -777.814118 Eh
Sum of electronic and thermal Free Energies -777.896177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2619 -0.3311 -1.2405 1.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9780 -111.5561 -125.7149 0.7860 -2.2493 -1.6382

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