GENERAL INFO

Title: 000083411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 O 3
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: -927.157989503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2138 -2.3497 -0.5636 2.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9079 -124.3046 -131.2078 10.5374 4.3071 2.3449

JOB |

Energies

Energy Value Units
SCF Done: -927.157864861 Eh
Zero-point correction 0.419607 Eh
Thermal correction to Energy 0.443003 Eh
Thermal correction to Enthalpy 0.443947 Eh
Thermal correction to Gibbs Free Energy 0.366202 Eh
Sum of electronic and zero-point Energies -926.738258 Eh
Sum of electronic and thermal Energies -926.714862 Eh
Sum of electronic and thermal Enthalpies -926.713918 Eh
Sum of electronic and thermal Free Energies -926.791662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1932 -2.4044 0.2588 2.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5754 -123.7244 -131.9549 -11.0403 2.2028 -0.7917

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