GENERAL INFO

Title: 000129509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -963.835309112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4522 -2.0566 0.5860 2.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0084 -131.3441 -124.7786 5.3071 3.2693 2.1806

JOB |

Energies

Energy Value Units
SCF Done: -963.835239868 Eh
Zero-point correction 0.398652 Eh
Thermal correction to Energy 0.425327 Eh
Thermal correction to Enthalpy 0.426272 Eh
Thermal correction to Gibbs Free Energy 0.336291 Eh
Sum of electronic and zero-point Energies -963.436588 Eh
Sum of electronic and thermal Energies -963.409913 Eh
Sum of electronic and thermal Enthalpies -963.408968 Eh
Sum of electronic and thermal Free Energies -963.498949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4090 2.1165 0.3659 2.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8946 -132.3514 -124.6525 4.4583 -4.8164 -1.2859

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