GENERAL INFO

Title: 000155325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 F 1 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: -619.440005277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0955 -0.2309 0.8080 3.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4383 -73.1184 -86.8783 0.7237 -2.0820 -0.6090

JOB |

Energies

Energy Value Units
SCF Done: -619.440004655 Eh
Zero-point correction 0.230027 Eh
Thermal correction to Energy 0.242584 Eh
Thermal correction to Enthalpy 0.243528 Eh
Thermal correction to Gibbs Free Energy 0.190919 Eh
Sum of electronic and zero-point Energies -619.209978 Eh
Sum of electronic and thermal Energies -619.197420 Eh
Sum of electronic and thermal Enthalpies -619.196476 Eh
Sum of electronic and thermal Free Energies -619.249086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1000 0.2195 0.7939 3.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1064 -73.1266 -86.9183 0.7440 1.9589 0.6912

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