GENERAL INFO

Title: 000009501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -633.363598364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0875 5.8212 0.0073 7.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3893 -75.8392 -79.5791 -0.0622 -0.0510 -0.0100

JOB |

Energies

Energy Value Units
SCF Done: -633.363595900 Eh
Zero-point correction 0.188276 Eh
Thermal correction to Energy 0.201166 Eh
Thermal correction to Enthalpy 0.202110 Eh
Thermal correction to Gibbs Free Energy 0.147772 Eh
Sum of electronic and zero-point Energies -633.175320 Eh
Sum of electronic and thermal Energies -633.162430 Eh
Sum of electronic and thermal Enthalpies -633.161485 Eh
Sum of electronic and thermal Free Energies -633.215824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2581 5.6977 -0.0016 7.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5430 -75.6052 -79.5792 -1.0770 -0.0509 0.0139

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