GENERAL INFO

Title: 000135040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 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: -968.744387859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2776 -0.2311 -0.1450 3.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8867 -136.4044 -136.3013 12.1213 11.8193 -2.9486

JOB |

Energies

Energy Value Units
SCF Done: -968.744391003 Eh
Zero-point correction 0.492092 Eh
Thermal correction to Energy 0.519991 Eh
Thermal correction to Enthalpy 0.520935 Eh
Thermal correction to Gibbs Free Energy 0.427823 Eh
Sum of electronic and zero-point Energies -968.252299 Eh
Sum of electronic and thermal Energies -968.224400 Eh
Sum of electronic and thermal Enthalpies -968.223456 Eh
Sum of electronic and thermal Free Energies -968.316568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2777 -0.2428 -0.1168 3.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4598 -136.6646 -136.1020 12.7998 11.1659 -2.9735

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