GENERAL INFO

Title: 000255050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O5
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: -1109.50608679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6882 3.2110 -3.2627 4.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4155 -147.7915 -119.0298 -5.0384 -5.0874 -12.7958

JOB |

Energies

Energy Value Units
SCF Done: -1109.50599697 Eh
Zero-point correction 0.324363 Eh
Thermal correction to Energy 0.346394 Eh
Thermal correction to Enthalpy 0.347339 Eh
Thermal correction to Gibbs Free Energy 0.270730 Eh
Sum of electronic and zero-point Energies -1109.181634 Eh
Sum of electronic and thermal Energies -1109.159603 Eh
Sum of electronic and thermal Enthalpies -1109.158658 Eh
Sum of electronic and thermal Free Energies -1109.235267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3940 4.4127 0.1136 4.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5510 -118.7432 -148.0798 -4.9957 4.5062 13.5724

Report data Creative Commons License
This HTML file Creative Commons License