GENERAL INFO

Title: 000244786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O3
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: -922.383137330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5220 1.7495 2.8855 3.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4917 -112.5916 -122.2468 -9.2534 -8.8917 4.5595

JOB |

Energies

Energy Value Units
SCF Done: -922.383020015 Eh
Zero-point correction 0.334056 Eh
Thermal correction to Energy 0.354796 Eh
Thermal correction to Enthalpy 0.355740 Eh
Thermal correction to Gibbs Free Energy 0.279895 Eh
Sum of electronic and zero-point Energies -922.048964 Eh
Sum of electronic and thermal Energies -922.028224 Eh
Sum of electronic and thermal Enthalpies -922.027280 Eh
Sum of electronic and thermal Free Energies -922.103125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4034 -1.9702 -2.7600 3.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0828 -113.3580 -122.8215 10.2033 8.3523 3.4320

Report data Creative Commons License
This HTML file Creative Commons License