GENERAL INFO

Title: 000275022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28O3
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: -851.060843880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2131 -0.6060 -2.2812 2.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0551 -115.2894 -120.8555 -0.0574 0.6677 4.1130

JOB |

Energies

Energy Value Units
SCF Done: -851.060733472 Eh
Zero-point correction 0.414981 Eh
Thermal correction to Energy 0.435036 Eh
Thermal correction to Enthalpy 0.435980 Eh
Thermal correction to Gibbs Free Energy 0.367849 Eh
Sum of electronic and zero-point Energies -850.645753 Eh
Sum of electronic and thermal Energies -850.625698 Eh
Sum of electronic and thermal Enthalpies -850.624753 Eh
Sum of electronic and thermal Free Energies -850.692885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2196 0.1643 -2.3543 2.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0368 -117.0245 -118.9750 -0.1546 -0.6588 -4.8888

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