GENERAL INFO

Title: 000226702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O
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: -698.366847563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5160 0.5525 -0.0798 1.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4822 -102.7490 -108.1634 -0.8735 -0.7205 0.5179

JOB |

Energies

Energy Value Units
SCF Done: -698.366881150 Eh
Zero-point correction 0.358253 Eh
Thermal correction to Energy 0.376625 Eh
Thermal correction to Enthalpy 0.377569 Eh
Thermal correction to Gibbs Free Energy 0.313805 Eh
Sum of electronic and zero-point Energies -698.008628 Eh
Sum of electronic and thermal Energies -697.990256 Eh
Sum of electronic and thermal Enthalpies -697.989312 Eh
Sum of electronic and thermal Free Energies -698.053076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4316 0.7459 -0.0615 1.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4232 -102.7109 -108.1987 0.7849 -0.4509 0.3627

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