GENERAL INFO

Title: 000013641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -554.775586165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6882 3.0239 -0.0017 3.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6571 -54.4285 -64.7208 -7.5278 0.0053 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -554.775577592 Eh
Zero-point correction 0.130595 Eh
Thermal correction to Energy 0.140447 Eh
Thermal correction to Enthalpy 0.141391 Eh
Thermal correction to Gibbs Free Energy 0.094399 Eh
Sum of electronic and zero-point Energies -554.644983 Eh
Sum of electronic and thermal Energies -554.635130 Eh
Sum of electronic and thermal Enthalpies -554.634186 Eh
Sum of electronic and thermal Free Energies -554.681178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5834 3.0459 0.0017 3.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0796 -55.2178 -64.7207 8.4055 0.0051 -0.0047

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