GENERAL INFO

Title: 000012834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -635.513308867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8427 3.1899 -0.4063 3.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4261 -69.1949 -85.6775 -11.9761 -1.3734 -0.6334

JOB |

Energies

Energy Value Units
SCF Done: -635.513282212 Eh
Zero-point correction 0.218853 Eh
Thermal correction to Energy 0.231939 Eh
Thermal correction to Enthalpy 0.232883 Eh
Thermal correction to Gibbs Free Energy 0.178570 Eh
Sum of electronic and zero-point Energies -635.294429 Eh
Sum of electronic and thermal Energies -635.281343 Eh
Sum of electronic and thermal Enthalpies -635.280399 Eh
Sum of electronic and thermal Free Energies -635.334713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7102 3.1798 0.6587 3.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7050 -70.0191 -85.5292 13.0735 -0.2914 1.5420

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