GENERAL INFO

Title: 000015154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -785.555037937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0284 -1.1657 -2.0387 2.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5249 -92.1292 -101.9959 1.9729 -0.9641 -1.9508

JOB |

Energies

Energy Value Units
SCF Done: -785.555033251 Eh
Zero-point correction 0.212089 Eh
Thermal correction to Energy 0.226611 Eh
Thermal correction to Enthalpy 0.227555 Eh
Thermal correction to Gibbs Free Energy 0.167745 Eh
Sum of electronic and zero-point Energies -785.342944 Eh
Sum of electronic and thermal Energies -785.328422 Eh
Sum of electronic and thermal Enthalpies -785.327478 Eh
Sum of electronic and thermal Free Energies -785.387288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 1.2248 2.0040 2.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5194 -92.2493 -101.9706 -1.9963 0.8987 -2.2549

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