GENERAL INFO

Title: 000074695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 F 2 N 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: -522.348530772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1586 -0.0009 -0.0001 6.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6065 -57.1026 -56.2632 -0.0041 -0.0010 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -522.348530775 Eh
Zero-point correction 0.080490 Eh
Thermal correction to Energy 0.088494 Eh
Thermal correction to Enthalpy 0.089438 Eh
Thermal correction to Gibbs Free Energy 0.047427 Eh
Sum of electronic and zero-point Energies -522.268040 Eh
Sum of electronic and thermal Energies -522.260037 Eh
Sum of electronic and thermal Enthalpies -522.259092 Eh
Sum of electronic and thermal Free Energies -522.301104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1586 -0.0036 -0.0001 6.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9404 -57.1026 -56.2632 -0.0029 0.0009 0.0000

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