GENERAL INFO

Title: 000101259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 F 1 N 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: -709.248729200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4521 3.2026 -0.1189 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2320 -77.6049 -97.6131 -1.5230 0.0426 -0.5789

JOB |

Energies

Energy Value Units
SCF Done: -709.248728264 Eh
Zero-point correction 0.187158 Eh
Thermal correction to Energy 0.199006 Eh
Thermal correction to Enthalpy 0.199951 Eh
Thermal correction to Gibbs Free Energy 0.147947 Eh
Sum of electronic and zero-point Energies -709.061570 Eh
Sum of electronic and thermal Energies -709.049722 Eh
Sum of electronic and thermal Enthalpies -709.048778 Eh
Sum of electronic and thermal Free Energies -709.100781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4665 3.1982 -0.0158 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9993 -77.7135 -97.6287 -1.8162 0.0294 0.0303

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