GENERAL INFO

Title: 000096095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -730.305997860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9525 -3.0477 0.3749 3.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1753 -85.5547 -96.5738 4.6344 0.6487 1.7178

JOB |

Energies

Energy Value Units
SCF Done: -730.305997155 Eh
Zero-point correction 0.196444 Eh
Thermal correction to Energy 0.209433 Eh
Thermal correction to Enthalpy 0.210378 Eh
Thermal correction to Gibbs Free Energy 0.155345 Eh
Sum of electronic and zero-point Energies -730.109553 Eh
Sum of electronic and thermal Energies -730.096564 Eh
Sum of electronic and thermal Enthalpies -730.095620 Eh
Sum of electronic and thermal Free Energies -730.150652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9163 -3.0481 -0.4533 3.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1789 -85.3930 -96.6634 -4.7395 0.4912 -1.4653

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