GENERAL INFO

Title: 000158111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 2
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: -888.847359274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2250 0.3832 1.4191 1.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0559 -122.6553 -127.1826 1.7432 -0.7344 -6.6667

JOB |

Energies

Energy Value Units
SCF Done: -888.847392829 Eh
Zero-point correction 0.398705 Eh
Thermal correction to Energy 0.422359 Eh
Thermal correction to Enthalpy 0.423303 Eh
Thermal correction to Gibbs Free Energy 0.342091 Eh
Sum of electronic and zero-point Energies -888.448688 Eh
Sum of electronic and thermal Energies -888.425034 Eh
Sum of electronic and thermal Enthalpies -888.424090 Eh
Sum of electronic and thermal Free Energies -888.505302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2654 -0.0420 1.4624 1.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3685 -119.5780 -130.0198 2.1464 0.7861 4.7084

Report data Creative Commons License
This HTML file Creative Commons License