GENERAL INFO

Title: 000227452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O6
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: -1184.60855449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4394 1.6746 0.1322 1.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2743 -139.0535 -150.7851 17.7634 -4.9222 8.4736

JOB |

Energies

Energy Value Units
SCF Done: -1184.60853041 Eh
Zero-point correction 0.328501 Eh
Thermal correction to Energy 0.352655 Eh
Thermal correction to Enthalpy 0.353600 Eh
Thermal correction to Gibbs Free Energy 0.274001 Eh
Sum of electronic and zero-point Energies -1184.280029 Eh
Sum of electronic and thermal Energies -1184.255875 Eh
Sum of electronic and thermal Enthalpies -1184.254931 Eh
Sum of electronic and thermal Free Energies -1184.334530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3860 -1.6675 0.2904 1.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1764 -141.8975 -149.2016 16.2575 3.2395 -9.0434

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