GENERAL INFO

Title: 000150310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: -1382.10663399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3145 1.5056 -1.2805 2.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.6063 -174.8861 -165.8508 16.1335 5.7675 1.0041

JOB |

Energies

Energy Value Units
SCF Done: -1382.10659167 Eh
Zero-point correction 0.496035 Eh
Thermal correction to Energy 0.523921 Eh
Thermal correction to Enthalpy 0.524866 Eh
Thermal correction to Gibbs Free Energy 0.438716 Eh
Sum of electronic and zero-point Energies -1381.610557 Eh
Sum of electronic and thermal Energies -1381.582670 Eh
Sum of electronic and thermal Enthalpies -1381.581726 Eh
Sum of electronic and thermal Free Energies -1381.667876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2790 1.4479 1.3530 2.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7168 -174.6464 -166.2282 -15.6511 6.4942 -1.3102

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