GENERAL INFO

Title: 000145208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 1
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: -889.845106222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4900 -2.0596 -0.1154 2.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8307 -116.3795 -128.6922 -1.4488 -4.1194 0.8494

JOB |

Energies

Energy Value Units
SCF Done: -889.845028720 Eh
Zero-point correction 0.405126 Eh
Thermal correction to Energy 0.428484 Eh
Thermal correction to Enthalpy 0.429428 Eh
Thermal correction to Gibbs Free Energy 0.354141 Eh
Sum of electronic and zero-point Energies -889.439902 Eh
Sum of electronic and thermal Energies -889.416545 Eh
Sum of electronic and thermal Enthalpies -889.415601 Eh
Sum of electronic and thermal Free Energies -889.490888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3960 2.0665 -0.5084 2.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3708 -116.5802 -130.1793 1.6120 3.5776 -1.4551

Report data Creative Commons License
This HTML file Creative Commons License