GENERAL INFO

Title: 000056494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 1 N 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: -803.502986506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2880 1.4915 -0.9220 3.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1899 -88.8676 -84.4413 -1.9455 -11.6606 6.4848

JOB |

Energies

Energy Value Units
SCF Done: -803.503045928 Eh
Zero-point correction 0.183114 Eh
Thermal correction to Energy 0.198240 Eh
Thermal correction to Enthalpy 0.199185 Eh
Thermal correction to Gibbs Free Energy 0.139625 Eh
Sum of electronic and zero-point Energies -803.319932 Eh
Sum of electronic and thermal Energies -803.304806 Eh
Sum of electronic and thermal Enthalpies -803.303861 Eh
Sum of electronic and thermal Free Energies -803.363421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0983 1.9445 0.7090 3.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8851 -90.2567 -83.4133 -0.8886 -12.1835 -4.5537

Report data Creative Commons License
This HTML file Creative Commons License