GENERAL INFO

Title: 000094937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61430
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: -784.621133946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9115 -4.4221 0.2490 4.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4846 -80.6750 -91.6261 -0.5835 8.8457 -1.5975

JOB |

Energies

Energy Value Units
SCF Done: -784.621129212 Eh
Zero-point correction 0.205013 Eh
Thermal correction to Energy 0.219560 Eh
Thermal correction to Enthalpy 0.220504 Eh
Thermal correction to Gibbs Free Energy 0.162526 Eh
Sum of electronic and zero-point Energies -784.416116 Eh
Sum of electronic and thermal Energies -784.401570 Eh
Sum of electronic and thermal Enthalpies -784.400626 Eh
Sum of electronic and thermal Free Energies -784.458604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9936 4.4014 0.2961 4.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8154 -80.5530 -91.4739 -0.4618 -8.8162 1.6746

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