GENERAL INFO

Title: 000023310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1270.08719520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7482 -4.0430 -3.5725 10.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8049 -161.2178 -165.3164 3.5697 3.9242 2.3788

JOB |

Energies

Energy Value Units
SCF Done: -1270.08691069 Eh
Zero-point correction 0.509939 Eh
Thermal correction to Energy 0.535543 Eh
Thermal correction to Enthalpy 0.536487 Eh
Thermal correction to Gibbs Free Energy 0.455695 Eh
Sum of electronic and zero-point Energies -1269.576971 Eh
Sum of electronic and thermal Energies -1269.551368 Eh
Sum of electronic and thermal Enthalpies -1269.550424 Eh
Sum of electronic and thermal Free Energies -1269.631216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6590 -5.3546 -1.4017 10.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.5848 -161.1236 -166.1376 7.5880 -0.6350 0.6689

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