GENERAL INFO

Title: 000226533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O4
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: -1035.61034638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7766 1.7024 -0.1659 3.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7518 -136.0944 -129.3514 -11.8842 1.0024 -0.3816

JOB |

Energies

Energy Value Units
SCF Done: -1035.61031228 Eh
Zero-point correction 0.344140 Eh
Thermal correction to Energy 0.365660 Eh
Thermal correction to Enthalpy 0.366604 Eh
Thermal correction to Gibbs Free Energy 0.289100 Eh
Sum of electronic and zero-point Energies -1035.266172 Eh
Sum of electronic and thermal Energies -1035.244652 Eh
Sum of electronic and thermal Enthalpies -1035.243708 Eh
Sum of electronic and thermal Free Energies -1035.321212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6740 1.8607 0.1489 3.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2301 -135.0871 -129.3903 11.8068 0.7361 0.2000

Report data Creative Commons License
This HTML file Creative Commons License