GENERAL INFO

Title: 000186663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 O 2
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: -890.067329510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9996 -0.9150 -2.9233 5.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9372 -124.7020 -126.8930 10.4062 -1.4796 -1.6890

JOB |

Energies

Energy Value Units
SCF Done: -890.067345637 Eh
Zero-point correction 0.429857 Eh
Thermal correction to Energy 0.449549 Eh
Thermal correction to Enthalpy 0.450493 Eh
Thermal correction to Gibbs Free Energy 0.383726 Eh
Sum of electronic and zero-point Energies -889.637489 Eh
Sum of electronic and thermal Energies -889.617797 Eh
Sum of electronic and thermal Enthalpies -889.616852 Eh
Sum of electronic and thermal Free Energies -889.683619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0053 0.8861 2.9243 5.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5444 -124.7849 -127.0494 -10.7380 1.8490 -1.6254

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