GENERAL INFO

Title: 000009514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6008
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: -633.362244568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6786 4.5108 -0.0038 6.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7977 -70.1379 -79.5388 -6.9508 -0.0218 -0.0385

JOB |

Energies

Energy Value Units
SCF Done: -633.362242434 Eh
Zero-point correction 0.188177 Eh
Thermal correction to Energy 0.201109 Eh
Thermal correction to Enthalpy 0.202053 Eh
Thermal correction to Gibbs Free Energy 0.147776 Eh
Sum of electronic and zero-point Energies -633.174065 Eh
Sum of electronic and thermal Energies -633.161133 Eh
Sum of electronic and thermal Enthalpies -633.160189 Eh
Sum of electronic and thermal Free Energies -633.214466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7465 4.4392 0.0029 6.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7678 -70.4653 -79.5386 6.3738 -0.0240 0.0371

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