GENERAL INFO

Title: 000065543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -965.204648843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7988 -1.1800 -0.2939 2.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9627 -124.8727 -133.0048 -5.6297 13.9714 1.5325

JOB |

Energies

Energy Value Units
SCF Done: -965.204644253 Eh
Zero-point correction 0.433283 Eh
Thermal correction to Energy 0.454325 Eh
Thermal correction to Enthalpy 0.455269 Eh
Thermal correction to Gibbs Free Energy 0.385685 Eh
Sum of electronic and zero-point Energies -964.771362 Eh
Sum of electronic and thermal Energies -964.750319 Eh
Sum of electronic and thermal Enthalpies -964.749375 Eh
Sum of electronic and thermal Free Energies -964.818959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8012 -1.1727 0.3085 2.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0799 -124.9591 -133.1338 5.7504 14.2209 -1.6018

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