GENERAL INFO

Title: 000227203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O3
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: -852.247710149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1044 -0.4793 0.1584 1.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2660 -115.4636 -125.8706 -5.4734 9.0899 9.2806

JOB |

Energies

Energy Value Units
SCF Done: -852.247652319 Eh
Zero-point correction 0.434850 Eh
Thermal correction to Energy 0.457664 Eh
Thermal correction to Enthalpy 0.458608 Eh
Thermal correction to Gibbs Free Energy 0.378512 Eh
Sum of electronic and zero-point Energies -851.812802 Eh
Sum of electronic and thermal Energies -851.789988 Eh
Sum of electronic and thermal Enthalpies -851.789044 Eh
Sum of electronic and thermal Free Energies -851.869140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0936 -0.4860 0.2060 1.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7918 -113.8222 -127.1864 -4.6154 9.7019 8.0765

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