GENERAL INFO

Title: 000103566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 2
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: -775.817141178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8462 -0.3046 -0.1391 0.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3149 -107.0433 -113.4605 -3.8091 -5.3691 0.0533

JOB |

Energies

Energy Value Units
SCF Done: -775.817138627 Eh
Zero-point correction 0.406849 Eh
Thermal correction to Energy 0.428189 Eh
Thermal correction to Enthalpy 0.429133 Eh
Thermal correction to Gibbs Free Energy 0.351930 Eh
Sum of electronic and zero-point Energies -775.410290 Eh
Sum of electronic and thermal Energies -775.388949 Eh
Sum of electronic and thermal Enthalpies -775.388005 Eh
Sum of electronic and thermal Free Energies -775.465209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8427 0.3173 0.1321 0.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6522 -106.9494 -113.4728 3.6375 5.2791 -0.0194

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