GENERAL INFO

Title: 000097675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 F 1 N 2 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: -898.058609217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6476 0.6604 3.2846 5.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8385 -104.2385 -96.8933 7.1936 13.5500 -0.2174

JOB |

Energies

Energy Value Units
SCF Done: -898.058594919 Eh
Zero-point correction 0.230152 Eh
Thermal correction to Energy 0.245612 Eh
Thermal correction to Enthalpy 0.246556 Eh
Thermal correction to Gibbs Free Energy 0.186907 Eh
Sum of electronic and zero-point Energies -897.828443 Eh
Sum of electronic and thermal Energies -897.812983 Eh
Sum of electronic and thermal Enthalpies -897.812039 Eh
Sum of electronic and thermal Free Energies -897.871688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6451 -0.8135 3.2534 5.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0892 -104.0093 -97.5735 7.8594 -12.4216 -0.2969

Report data Creative Commons License
This HTML file Creative Commons License