GENERAL INFO

Title: 000244495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O2
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: -773.497150525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6402 -0.7979 0.1240 2.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2755 -105.6389 -108.2968 -3.2952 -1.6898 -3.1161

JOB |

Energies

Energy Value Units
SCF Done: -773.497136935 Eh
Zero-point correction 0.364547 Eh
Thermal correction to Energy 0.383102 Eh
Thermal correction to Enthalpy 0.384046 Eh
Thermal correction to Gibbs Free Energy 0.317378 Eh
Sum of electronic and zero-point Energies -773.132590 Eh
Sum of electronic and thermal Energies -773.114035 Eh
Sum of electronic and thermal Enthalpies -773.113091 Eh
Sum of electronic and thermal Free Energies -773.179759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6269 -0.8112 0.2513 2.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8283 -105.3476 -108.7963 -2.8924 -1.6275 -3.1607

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