GENERAL INFO

Title: 000170044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 O 1
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: -932.678496660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1519 -0.1191 2.0436 5.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6453 -137.8334 -143.2402 0.0911 -12.2614 0.2616

JOB |

Energies

Energy Value Units
SCF Done: -932.678504379 Eh
Zero-point correction 0.509101 Eh
Thermal correction to Energy 0.531790 Eh
Thermal correction to Enthalpy 0.532734 Eh
Thermal correction to Gibbs Free Energy 0.459608 Eh
Sum of electronic and zero-point Energies -932.169404 Eh
Sum of electronic and thermal Energies -932.146715 Eh
Sum of electronic and thermal Enthalpies -932.145771 Eh
Sum of electronic and thermal Free Energies -932.218896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1395 0.1564 2.0720 5.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7330 -137.8285 -143.4575 0.2672 12.8381 -0.2936

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