GENERAL INFO

Title: 000001414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -889.055997140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8290 0.2761 2.7247 2.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2954 -124.9974 -117.0508 -11.7669 -1.7146 -4.2402

JOB |

Energies

Energy Value Units
SCF Done: -889.055992884 Eh
Zero-point correction 0.412996 Eh
Thermal correction to Energy 0.437520 Eh
Thermal correction to Enthalpy 0.438464 Eh
Thermal correction to Gibbs Free Energy 0.355076 Eh
Sum of electronic and zero-point Energies -888.642997 Eh
Sum of electronic and thermal Energies -888.618473 Eh
Sum of electronic and thermal Enthalpies -888.617529 Eh
Sum of electronic and thermal Free Energies -888.700917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8241 0.3269 2.7206 2.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4969 -124.8457 -117.0484 -11.5929 -1.2740 -4.3710

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