GENERAL INFO

Title: 000160905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101850
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: -965.242457718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8808 -1.3408 3.5328 4.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8312 -127.0448 -133.1591 -14.3641 -0.8646 1.5648

JOB |

Energies

Energy Value Units
SCF Done: -965.242439519 Eh
Zero-point correction 0.434792 Eh
Thermal correction to Energy 0.455175 Eh
Thermal correction to Enthalpy 0.456119 Eh
Thermal correction to Gibbs Free Energy 0.387258 Eh
Sum of electronic and zero-point Energies -964.807647 Eh
Sum of electronic and thermal Energies -964.787265 Eh
Sum of electronic and thermal Enthalpies -964.786321 Eh
Sum of electronic and thermal Free Energies -964.855182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8882 1.3019 3.5434 4.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7046 -127.1149 -133.3017 -14.6968 0.9098 -1.4263

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