GENERAL INFO

Title: 000101412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 1 N 1 O 2
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: -574.741514080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9527 -2.5409 -0.0512 2.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4436 -50.2622 -65.6343 8.4167 0.0225 0.0815

JOB |

Energies

Energy Value Units
SCF Done: -574.741504177 Eh
Zero-point correction 0.121076 Eh
Thermal correction to Energy 0.130356 Eh
Thermal correction to Enthalpy 0.131300 Eh
Thermal correction to Gibbs Free Energy 0.086703 Eh
Sum of electronic and zero-point Energies -574.620428 Eh
Sum of electronic and thermal Energies -574.611148 Eh
Sum of electronic and thermal Enthalpies -574.610204 Eh
Sum of electronic and thermal Free Energies -574.654801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0119 2.5184 0.0052 2.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9170 -49.7790 -65.6373 -8.1487 0.0108 0.0066

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