GENERAL INFO

Title: 000184044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1226.34043561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8346 -3.7119 -1.5053 7.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6291 -128.7161 -159.8270 -14.3057 -4.1812 2.8169

JOB |

Energies

Energy Value Units
SCF Done: -1226.34029647 Eh
Zero-point correction 0.399319 Eh
Thermal correction to Energy 0.425514 Eh
Thermal correction to Enthalpy 0.426458 Eh
Thermal correction to Gibbs Free Energy 0.344049 Eh
Sum of electronic and zero-point Energies -1225.940978 Eh
Sum of electronic and thermal Energies -1225.914783 Eh
Sum of electronic and thermal Enthalpies -1225.913839 Eh
Sum of electronic and thermal Free Energies -1225.996248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2767 -2.9555 -1.4037 7.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7753 -125.4445 -159.9567 -11.9966 -3.7115 2.4011

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