GENERAL INFO

Title: 000181633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 O 6
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: -1307.19382016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2151 -3.3489 -0.9352 4.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5354 -180.7052 -162.3600 -18.9295 4.1965 4.6377

JOB |

Energies

Energy Value Units
SCF Done: -1307.19381436 Eh
Zero-point correction 0.504544 Eh
Thermal correction to Energy 0.531941 Eh
Thermal correction to Enthalpy 0.532885 Eh
Thermal correction to Gibbs Free Energy 0.449542 Eh
Sum of electronic and zero-point Energies -1306.689271 Eh
Sum of electronic and thermal Energies -1306.661873 Eh
Sum of electronic and thermal Enthalpies -1306.660929 Eh
Sum of electronic and thermal Free Energies -1306.744273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2251 -3.0650 1.6275 4.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6808 -182.4234 -161.4208 19.2910 0.5003 -1.0577

Report data Creative Commons License
This HTML file Creative Commons License