GENERAL INFO

Title: 000115355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 F 3 N 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: -1268.35408445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8447 3.6436 -1.8519 4.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0070 -140.7545 -141.3088 6.7094 -5.4345 -3.5254

JOB |

Energies

Energy Value Units
SCF Done: -1268.35401472 Eh
Zero-point correction 0.220985 Eh
Thermal correction to Energy 0.240738 Eh
Thermal correction to Enthalpy 0.241683 Eh
Thermal correction to Gibbs Free Energy 0.169893 Eh
Sum of electronic and zero-point Energies -1268.133030 Eh
Sum of electronic and thermal Energies -1268.113276 Eh
Sum of electronic and thermal Enthalpies -1268.112332 Eh
Sum of electronic and thermal Free Energies -1268.184122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1723 -3.1829 -2.2934 4.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8761 -143.4152 -140.2635 4.2427 6.9110 2.6029

Report data Creative Commons License
This HTML file Creative Commons License