GENERAL INFO

Title: 000241038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148200
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: -775.863961559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1319 -0.2647 -3.3869 3.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7828 -115.8487 -115.1420 -0.7300 -4.7706 -6.1239

JOB |

Energies

Energy Value Units
SCF Done: -775.864010975 Eh
Zero-point correction 0.403539 Eh
Thermal correction to Energy 0.424861 Eh
Thermal correction to Enthalpy 0.425805 Eh
Thermal correction to Gibbs Free Energy 0.354532 Eh
Sum of electronic and zero-point Energies -775.460472 Eh
Sum of electronic and thermal Energies -775.439150 Eh
Sum of electronic and thermal Enthalpies -775.438206 Eh
Sum of electronic and thermal Free Energies -775.509479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1318 -0.4263 3.3704 3.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7798 -116.4958 -114.4816 0.8388 -4.7218 6.3064

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