GENERAL INFO

Title: 000018316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -777.086017623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0659 1.5918 0.0230 1.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3098 -117.7485 -113.0345 14.4719 0.2602 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -777.086018383 Eh
Zero-point correction 0.427579 Eh
Thermal correction to Energy 0.450967 Eh
Thermal correction to Enthalpy 0.451911 Eh
Thermal correction to Gibbs Free Energy 0.370292 Eh
Sum of electronic and zero-point Energies -776.658440 Eh
Sum of electronic and thermal Energies -776.635051 Eh
Sum of electronic and thermal Enthalpies -776.634107 Eh
Sum of electronic and thermal Free Energies -776.715727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0631 -1.5938 -0.0030 1.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7208 -117.7980 -113.0359 -14.8195 -0.0707 0.0270

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