GENERAL INFO

Title: 000232244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O2
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: -852.026317453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3482 -1.6951 0.1114 1.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2280 -123.3103 -122.1626 -1.4040 -0.4946 0.4001

JOB |

Energies

Energy Value Units
SCF Done: -852.026322602 Eh
Zero-point correction 0.418664 Eh
Thermal correction to Energy 0.441524 Eh
Thermal correction to Enthalpy 0.442468 Eh
Thermal correction to Gibbs Free Energy 0.360995 Eh
Sum of electronic and zero-point Energies -851.607659 Eh
Sum of electronic and thermal Energies -851.584799 Eh
Sum of electronic and thermal Enthalpies -851.583854 Eh
Sum of electronic and thermal Free Energies -851.665328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3280 1.6996 -0.1028 1.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4708 -123.1170 -122.1757 0.9594 0.5258 0.5027

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