GENERAL INFO

Title: 000228688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O2
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: -890.045810294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5312 -0.9270 0.7232 2.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7954 -122.3820 -134.0847 2.4302 -3.0401 -2.7584

JOB |

Energies

Energy Value Units
SCF Done: -890.045825881 Eh
Zero-point correction 0.425040 Eh
Thermal correction to Energy 0.447518 Eh
Thermal correction to Enthalpy 0.448462 Eh
Thermal correction to Gibbs Free Energy 0.371251 Eh
Sum of electronic and zero-point Energies -889.620786 Eh
Sum of electronic and thermal Energies -889.598308 Eh
Sum of electronic and thermal Enthalpies -889.597363 Eh
Sum of electronic and thermal Free Energies -889.674575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5252 -0.9259 -0.7448 2.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5013 -122.2796 -133.9097 -2.5836 -3.1113 3.1100

Report data Creative Commons License
This HTML file Creative Commons License