GENERAL INFO

Title: 000005866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -1193.99916881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2015 5.1704 1.6868 5.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7370 -166.1243 -156.6502 9.2418 16.8809 -0.8303

JOB |

Energies

Energy Value Units
SCF Done: -1193.99909027 Eh
Zero-point correction 0.496321 Eh
Thermal correction to Energy 0.521955 Eh
Thermal correction to Enthalpy 0.522899 Eh
Thermal correction to Gibbs Free Energy 0.443500 Eh
Sum of electronic and zero-point Energies -1193.502769 Eh
Sum of electronic and thermal Energies -1193.477136 Eh
Sum of electronic and thermal Enthalpies -1193.476191 Eh
Sum of electronic and thermal Free Energies -1193.555590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0526 5.0210 2.0997 5.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7232 -165.3470 -156.0247 7.3278 16.9157 -0.8133

Report data Creative Commons License
This HTML file Creative Commons License