GENERAL INFO

Title: 000003650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 F 1 N 2 O 3
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: -589.801813431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7123 4.6710 -1.7834 5.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2253 -46.1444 -54.5086 -0.2327 2.9828 0.5499

JOB |

Energies

Energy Value Units
SCF Done: -589.801820840 Eh
Zero-point correction 0.102666 Eh
Thermal correction to Energy 0.111650 Eh
Thermal correction to Enthalpy 0.112594 Eh
Thermal correction to Gibbs Free Energy 0.068530 Eh
Sum of electronic and zero-point Energies -589.699154 Eh
Sum of electronic and thermal Energies -589.690171 Eh
Sum of electronic and thermal Enthalpies -589.689227 Eh
Sum of electronic and thermal Free Energies -589.733290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5205 -4.7596 -1.7220 5.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1591 -46.6217 -54.4095 -1.6547 -2.6225 -0.7833

Report data Creative Commons License
This HTML file Creative Commons License