GENERAL INFO

Title: 000178126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104822
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: -1307.17455720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0521 -2.6336 -2.1249 5.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3763 -174.8806 -173.8132 -12.9132 -15.8936 -1.3192

JOB |

Energies

Energy Value Units
SCF Done: -1307.17448452 Eh
Zero-point correction 0.503426 Eh
Thermal correction to Energy 0.532440 Eh
Thermal correction to Enthalpy 0.533384 Eh
Thermal correction to Gibbs Free Energy 0.442120 Eh
Sum of electronic and zero-point Energies -1306.671058 Eh
Sum of electronic and thermal Energies -1306.642045 Eh
Sum of electronic and thermal Enthalpies -1306.641101 Eh
Sum of electronic and thermal Free Energies -1306.732365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0270 -2.7713 1.9938 5.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4941 -176.0400 -173.2440 13.0507 -16.2654 1.7411

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