GENERAL INFO

Title: 000230522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28O2
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: -775.875909628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1411 0.6433 1.1446 2.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9576 -114.5255 -110.8375 -3.2801 -0.0003 0.6672

JOB |

Energies

Energy Value Units
SCF Done: -775.875877853 Eh
Zero-point correction 0.408040 Eh
Thermal correction to Energy 0.427773 Eh
Thermal correction to Enthalpy 0.428717 Eh
Thermal correction to Gibbs Free Energy 0.361573 Eh
Sum of electronic and zero-point Energies -775.467838 Eh
Sum of electronic and thermal Energies -775.448105 Eh
Sum of electronic and thermal Enthalpies -775.447161 Eh
Sum of electronic and thermal Free Energies -775.514305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1368 0.7092 1.1138 2.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3219 -114.5176 -110.9225 -3.3574 0.0481 0.8116

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