GENERAL INFO

Title: 000094957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 F 1 N 2 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: -709.433677674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1100 -5.4591 -1.3608 6.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5260 -89.0216 -86.8306 9.8923 -0.3359 -2.7388

JOB |

Energies

Energy Value Units
SCF Done: -709.433689550 Eh
Zero-point correction 0.199056 Eh
Thermal correction to Energy 0.212607 Eh
Thermal correction to Enthalpy 0.213551 Eh
Thermal correction to Gibbs Free Energy 0.158884 Eh
Sum of electronic and zero-point Energies -709.234633 Eh
Sum of electronic and thermal Energies -709.221083 Eh
Sum of electronic and thermal Enthalpies -709.220139 Eh
Sum of electronic and thermal Free Energies -709.274805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2639 -5.3777 1.2022 6.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1987 -90.3968 -86.6382 -9.2980 -0.7821 2.5619

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