GENERAL INFO

Title: 000287485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32O2
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: -892.428863470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1193 -0.1771 -0.3439 0.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4488 -120.6723 -126.5059 -8.2395 3.6607 -6.4084

JOB |

Energies

Energy Value Units
SCF Done: -892.428765689 Eh
Zero-point correction 0.467802 Eh
Thermal correction to Energy 0.492990 Eh
Thermal correction to Enthalpy 0.493935 Eh
Thermal correction to Gibbs Free Energy 0.406635 Eh
Sum of electronic and zero-point Energies -891.960964 Eh
Sum of electronic and thermal Energies -891.935775 Eh
Sum of electronic and thermal Enthalpies -891.934831 Eh
Sum of electronic and thermal Free Energies -892.022131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1575 -0.2188 -0.3022 0.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6218 -122.2275 -125.8377 -8.3632 5.2954 -6.0967

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