GENERAL INFO

Title: 000101198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 F 1 N 2 O 2
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: -784.621907706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2362 2.1451 -1.1325 2.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3400 -80.8844 -92.6824 -6.4327 -5.5631 1.8045

JOB |

Energies

Energy Value Units
SCF Done: -784.621960268 Eh
Zero-point correction 0.205298 Eh
Thermal correction to Energy 0.219732 Eh
Thermal correction to Enthalpy 0.220676 Eh
Thermal correction to Gibbs Free Energy 0.162513 Eh
Sum of electronic and zero-point Energies -784.416662 Eh
Sum of electronic and thermal Energies -784.402228 Eh
Sum of electronic and thermal Enthalpies -784.401284 Eh
Sum of electronic and thermal Free Energies -784.459448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1955 -1.8874 1.5560 2.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8239 -81.1345 -93.6362 7.5473 3.5235 -0.8994

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