GENERAL INFO

Title: 000155330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1148.73733319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4992 1.0965 -6.6628 8.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2701 -139.4237 -154.9139 3.8961 10.7796 1.8456

JOB |

Energies

Energy Value Units
SCF Done: -1148.73742853 Eh
Zero-point correction 0.358051 Eh
Thermal correction to Energy 0.378774 Eh
Thermal correction to Enthalpy 0.379718 Eh
Thermal correction to Gibbs Free Energy 0.308884 Eh
Sum of electronic and zero-point Energies -1148.379377 Eh
Sum of electronic and thermal Energies -1148.358654 Eh
Sum of electronic and thermal Enthalpies -1148.357710 Eh
Sum of electronic and thermal Free Energies -1148.428545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4242 -0.2396 6.8070 8.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9240 -139.1926 -155.2411 -5.1008 -10.2839 -0.1337

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