GENERAL INFO

Title: 000272630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O4
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: -1034.36531769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.0581 -0.0031 1.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9407 -130.7171 -118.6268 0.0524 -14.5172 -0.0389

JOB |

Energies

Energy Value Units
SCF Done: -1034.36525503 Eh
Zero-point correction 0.320579 Eh
Thermal correction to Energy 0.342677 Eh
Thermal correction to Enthalpy 0.343622 Eh
Thermal correction to Gibbs Free Energy 0.266281 Eh
Sum of electronic and zero-point Energies -1034.044676 Eh
Sum of electronic and thermal Energies -1034.022578 Eh
Sum of electronic and thermal Enthalpies -1034.021633 Eh
Sum of electronic and thermal Free Energies -1034.098974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.0578 0.0001 1.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1774 -130.6474 -121.3903 -0.0065 14.4759 0.0022

Report data Creative Commons License
This HTML file Creative Commons License