GENERAL INFO

Title: 000196169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 O 5
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: -1267.72262870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7547 -2.7972 -1.1535 3.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7714 -162.7357 -165.5680 3.6255 7.9240 0.2830

JOB |

Energies

Energy Value Units
SCF Done: -1267.72258574 Eh
Zero-point correction 0.455639 Eh
Thermal correction to Energy 0.484477 Eh
Thermal correction to Enthalpy 0.485421 Eh
Thermal correction to Gibbs Free Energy 0.391529 Eh
Sum of electronic and zero-point Energies -1267.266947 Eh
Sum of electronic and thermal Energies -1267.238109 Eh
Sum of electronic and thermal Enthalpies -1267.237165 Eh
Sum of electronic and thermal Free Energies -1267.331056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6970 -2.7523 -1.2906 3.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3542 -162.4959 -168.6033 4.1657 4.4254 -0.4513

Report data Creative Commons License
This HTML file Creative Commons License