GENERAL INFO

Title: 000042019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 F 1 N 3 O 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: -842.026139011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1520 1.3685 -3.2823 4.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4496 -111.1702 -104.2145 -14.9756 -2.5123 2.1381

JOB |

Energies

Energy Value Units
SCF Done: -842.026150281 Eh
Zero-point correction 0.248445 Eh
Thermal correction to Energy 0.266115 Eh
Thermal correction to Enthalpy 0.267059 Eh
Thermal correction to Gibbs Free Energy 0.202323 Eh
Sum of electronic and zero-point Energies -841.777705 Eh
Sum of electronic and thermal Energies -841.760036 Eh
Sum of electronic and thermal Enthalpies -841.759091 Eh
Sum of electronic and thermal Free Energies -841.823827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1040 -0.9172 3.4785 4.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4202 -111.7660 -105.5919 12.8899 -0.6303 3.2820

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