GENERAL INFO

Title: 000117318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 3
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: -849.850738355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7465 -1.6381 1.3567 6.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4832 -128.2625 -112.8448 -10.1075 9.5540 -0.7514

JOB |

Energies

Energy Value Units
SCF Done: -849.850721243 Eh
Zero-point correction 0.387352 Eh
Thermal correction to Energy 0.409619 Eh
Thermal correction to Enthalpy 0.410563 Eh
Thermal correction to Gibbs Free Energy 0.330716 Eh
Sum of electronic and zero-point Energies -849.463369 Eh
Sum of electronic and thermal Energies -849.441102 Eh
Sum of electronic and thermal Enthalpies -849.440158 Eh
Sum of electronic and thermal Free Energies -849.520005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7385 -1.5809 -1.4548 6.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0318 -128.1224 -113.0440 9.6928 10.7275 0.2353

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