GENERAL INFO

Title: 000067964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 1 N 1 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: -499.586630402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2755 -2.1277 -0.0047 3.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6890 -57.8393 -60.3134 -9.3489 -0.0184 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -499.586629243 Eh
Zero-point correction 0.117369 Eh
Thermal correction to Energy 0.125621 Eh
Thermal correction to Enthalpy 0.126566 Eh
Thermal correction to Gibbs Free Energy 0.084033 Eh
Sum of electronic and zero-point Energies -499.469260 Eh
Sum of electronic and thermal Energies -499.461008 Eh
Sum of electronic and thermal Enthalpies -499.460064 Eh
Sum of electronic and thermal Free Energies -499.502597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2860 2.1165 0.0068 3.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5239 -58.0525 -60.3134 9.4444 0.0182 -0.0100

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