GENERAL INFO

Title: 000235952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136821
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: -892.450572095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1271 -0.4651 1.3072 1.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6347 -128.1381 -132.1800 1.9033 -3.8050 3.8254

JOB |

Energies

Energy Value Units
SCF Done: -892.450540284 Eh
Zero-point correction 0.465444 Eh
Thermal correction to Energy 0.491228 Eh
Thermal correction to Enthalpy 0.492172 Eh
Thermal correction to Gibbs Free Energy 0.407619 Eh
Sum of electronic and zero-point Energies -891.985097 Eh
Sum of electronic and thermal Energies -891.959313 Eh
Sum of electronic and thermal Enthalpies -891.958368 Eh
Sum of electronic and thermal Free Energies -892.042921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1152 -0.5593 -1.2706 1.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7389 -128.5187 -131.7130 -2.1910 -3.7234 -3.9343

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