GENERAL INFO

Title: 000156161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1227.50548556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0577 -1.8548 -4.4734 4.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.4148 -158.5705 -149.6896 -27.4202 -3.0374 -0.0608

JOB |

Energies

Energy Value Units
SCF Done: -1227.50547600 Eh
Zero-point correction 0.426126 Eh
Thermal correction to Energy 0.451341 Eh
Thermal correction to Enthalpy 0.452285 Eh
Thermal correction to Gibbs Free Energy 0.370760 Eh
Sum of electronic and zero-point Energies -1227.079350 Eh
Sum of electronic and thermal Energies -1227.054135 Eh
Sum of electronic and thermal Enthalpies -1227.053191 Eh
Sum of electronic and thermal Free Energies -1227.134716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9671 -1.6887 4.5591 4.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2532 -161.7853 -150.0010 31.8675 -4.6787 0.6851

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