GENERAL INFO

Title: 000028732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 F 1 O 5
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: -1171.80694850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3447 -0.2062 -2.3067 2.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9747 -135.8893 -130.4435 5.2960 -1.6149 5.0817

JOB |

Energies

Energy Value Units
SCF Done: -1171.80691182 Eh
Zero-point correction 0.333779 Eh
Thermal correction to Energy 0.357196 Eh
Thermal correction to Enthalpy 0.358140 Eh
Thermal correction to Gibbs Free Energy 0.275466 Eh
Sum of electronic and zero-point Energies -1171.473133 Eh
Sum of electronic and thermal Energies -1171.449716 Eh
Sum of electronic and thermal Enthalpies -1171.448772 Eh
Sum of electronic and thermal Free Energies -1171.531445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2218 -0.6548 -2.2904 2.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6984 -137.1225 -131.5469 9.9011 -0.7953 5.4772

Report data Creative Commons License
This HTML file Creative Commons License