GENERAL INFO

Title: 000096118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1184.60990746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1802 4.1408 -1.2126 4.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3950 -143.5110 -145.2231 7.5164 3.5492 0.5412

JOB |

Energies

Energy Value Units
SCF Done: -1184.60989837 Eh
Zero-point correction 0.328037 Eh
Thermal correction to Energy 0.352354 Eh
Thermal correction to Enthalpy 0.353298 Eh
Thermal correction to Gibbs Free Energy 0.272739 Eh
Sum of electronic and zero-point Energies -1184.281861 Eh
Sum of electronic and thermal Energies -1184.257544 Eh
Sum of electronic and thermal Enthalpies -1184.256600 Eh
Sum of electronic and thermal Free Energies -1184.337159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1222 4.1349 1.3306 4.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1018 -143.9603 -145.3868 -8.0367 2.5747 -0.5266

Report data Creative Commons License
This HTML file Creative Commons License