GENERAL INFO

Title: 000275023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192233
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: -851.078632777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4807 -0.3273 2.1586 2.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2597 -119.0438 -118.7786 0.5583 -0.1429 6.1884

JOB |

Energies

Energy Value Units
SCF Done: -851.078513870 Eh
Zero-point correction 0.413897 Eh
Thermal correction to Energy 0.434183 Eh
Thermal correction to Enthalpy 0.435127 Eh
Thermal correction to Gibbs Free Energy 0.366253 Eh
Sum of electronic and zero-point Energies -850.664617 Eh
Sum of electronic and thermal Energies -850.644331 Eh
Sum of electronic and thermal Enthalpies -850.643387 Eh
Sum of electronic and thermal Free Energies -850.712261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4868 0.5580 2.1095 2.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2753 -120.4040 -117.3050 0.6317 0.1291 -6.0235

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