GENERAL INFO

Title: 000153387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98266
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: -1184.61740225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9560 3.4206 -1.5406 4.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8705 -149.7793 -136.5572 -14.5455 -1.7399 14.4204

JOB |

Energies

Energy Value Units
SCF Done: -1184.61737374 Eh
Zero-point correction 0.328406 Eh
Thermal correction to Energy 0.352373 Eh
Thermal correction to Enthalpy 0.353317 Eh
Thermal correction to Gibbs Free Energy 0.273807 Eh
Sum of electronic and zero-point Energies -1184.288968 Eh
Sum of electronic and thermal Energies -1184.265001 Eh
Sum of electronic and thermal Enthalpies -1184.264056 Eh
Sum of electronic and thermal Free Energies -1184.343566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1211 2.5864 -2.5262 4.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3640 -138.1012 -147.6089 -15.8060 5.3150 15.0166

Report data Creative Commons License
This HTML file Creative Commons License