GENERAL INFO

Title: 000104190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -852.253400024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7677 0.6966 2.1323 2.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9655 -127.2707 -121.6044 4.7480 15.4755 -7.8078

JOB |

Energies

Energy Value Units
SCF Done: -852.253379700 Eh
Zero-point correction 0.430703 Eh
Thermal correction to Energy 0.454643 Eh
Thermal correction to Enthalpy 0.455587 Eh
Thermal correction to Gibbs Free Energy 0.372115 Eh
Sum of electronic and zero-point Energies -851.822676 Eh
Sum of electronic and thermal Energies -851.798736 Eh
Sum of electronic and thermal Enthalpies -851.797792 Eh
Sum of electronic and thermal Free Energies -851.881265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8116 -1.6738 -1.4400 2.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3262 -131.0039 -116.7944 -12.5891 -11.0445 -0.2366

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