GENERAL INFO

Title: 000067671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 F 1 O 4
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: -825.520071818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7220 1.5474 -0.9693 3.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6130 -103.1259 -94.3113 -16.7628 -1.0162 2.8888

JOB |

Energies

Energy Value Units
SCF Done: -825.520093647 Eh
Zero-point correction 0.200195 Eh
Thermal correction to Energy 0.215949 Eh
Thermal correction to Enthalpy 0.216893 Eh
Thermal correction to Gibbs Free Energy 0.154515 Eh
Sum of electronic and zero-point Energies -825.319899 Eh
Sum of electronic and thermal Energies -825.304145 Eh
Sum of electronic and thermal Enthalpies -825.303200 Eh
Sum of electronic and thermal Free Energies -825.365579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7580 -1.6145 -0.7284 3.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2913 -103.9731 -93.7936 -16.1377 3.8490 -2.3910

Report data Creative Commons License
This HTML file Creative Commons License