GENERAL INFO

Title: 000201772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 F 1 N 3
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: -611.080630077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1851 3.8491 1.2434 4.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3163 -66.9217 -72.5992 -14.2437 -6.1540 7.1971

JOB |

Energies

Energy Value Units
SCF Done: -611.080624906 Eh
Zero-point correction 0.157109 Eh
Thermal correction to Energy 0.168115 Eh
Thermal correction to Enthalpy 0.169060 Eh
Thermal correction to Gibbs Free Energy 0.120082 Eh
Sum of electronic and zero-point Energies -610.923516 Eh
Sum of electronic and thermal Energies -610.912510 Eh
Sum of electronic and thermal Enthalpies -610.911565 Eh
Sum of electronic and thermal Free Energies -610.960543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3221 3.6998 1.4345 4.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2288 -63.1354 -77.7757 15.4389 4.3215 0.6453

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