GENERAL INFO

Title: 000099904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1185.82090953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9863 -3.2162 1.3087 4.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2908 -141.3526 -148.3982 -2.0663 19.9387 -10.6035

JOB |

Energies

Energy Value Units
SCF Done: -1185.82084234 Eh
Zero-point correction 0.350696 Eh
Thermal correction to Energy 0.374202 Eh
Thermal correction to Enthalpy 0.375146 Eh
Thermal correction to Gibbs Free Energy 0.297294 Eh
Sum of electronic and zero-point Energies -1185.470147 Eh
Sum of electronic and thermal Energies -1185.446641 Eh
Sum of electronic and thermal Enthalpies -1185.445697 Eh
Sum of electronic and thermal Free Energies -1185.523548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8078 -4.0134 -1.2621 4.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0777 -141.5989 -148.6903 -4.1118 15.4431 16.1019

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