GENERAL INFO

Title: 000200557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 1 N 1 O 1
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: -617.294634655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2371 -1.6954 -1.6180 2.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5767 -74.0253 -73.0353 5.2354 4.2360 -3.4329

JOB |

Energies

Energy Value Units
SCF Done: -617.294564493 Eh
Zero-point correction 0.201753 Eh
Thermal correction to Energy 0.213229 Eh
Thermal correction to Enthalpy 0.214174 Eh
Thermal correction to Gibbs Free Energy 0.163805 Eh
Sum of electronic and zero-point Energies -617.092812 Eh
Sum of electronic and thermal Energies -617.081335 Eh
Sum of electronic and thermal Enthalpies -617.080391 Eh
Sum of electronic and thermal Free Energies -617.130759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3350 -0.1408 -2.2849 2.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1896 -70.1416 -77.3070 0.8922 7.1093 -0.7758

Report data Creative Commons License
This HTML file Creative Commons License