GENERAL INFO

Title: 000102871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -650.096958323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5575 -3.5860 2.6772 4.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5104 -59.4731 -64.5007 -7.1097 -2.2410 1.9233

JOB |

Energies

Energy Value Units
SCF Done: -650.096958841 Eh
Zero-point correction 0.138361 Eh
Thermal correction to Energy 0.150178 Eh
Thermal correction to Enthalpy 0.151122 Eh
Thermal correction to Gibbs Free Energy 0.099466 Eh
Sum of electronic and zero-point Energies -649.958598 Eh
Sum of electronic and thermal Energies -649.946781 Eh
Sum of electronic and thermal Enthalpies -649.945837 Eh
Sum of electronic and thermal Free Energies -649.997493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5476 3.5755 2.6931 4.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0832 -60.1270 -64.7570 -7.2074 2.0622 -1.8606

Report data Creative Commons License
This HTML file Creative Commons License