GENERAL INFO

Title: 000225157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O2
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: -777.023740994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -0.0080 0.7049 0.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0793 -114.3395 -116.9913 -10.4367 -0.1713 0.0628

JOB |

Energies

Energy Value Units
SCF Done: -777.023723421 Eh
Zero-point correction 0.423424 Eh
Thermal correction to Energy 0.448011 Eh
Thermal correction to Enthalpy 0.448955 Eh
Thermal correction to Gibbs Free Energy 0.367506 Eh
Sum of electronic and zero-point Energies -776.600300 Eh
Sum of electronic and thermal Energies -776.575713 Eh
Sum of electronic and thermal Enthalpies -776.574769 Eh
Sum of electronic and thermal Free Energies -776.656217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7049 0.0080 0.0033 0.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6237 -92.6453 -118.7737 0.2231 -0.0360 -3.5699

Report data Creative Commons License
This HTML file Creative Commons License