GENERAL INFO

Title: 000035765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -802.799859917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6519 -0.0063 -1.0057 1.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4914 -103.4814 -99.0977 13.2780 0.3656 0.3034

JOB |

Energies

Energy Value Units
SCF Done: -802.799810602 Eh
Zero-point correction 0.221241 Eh
Thermal correction to Energy 0.237091 Eh
Thermal correction to Enthalpy 0.238036 Eh
Thermal correction to Gibbs Free Energy 0.177809 Eh
Sum of electronic and zero-point Energies -802.578570 Eh
Sum of electronic and thermal Energies -802.562719 Eh
Sum of electronic and thermal Enthalpies -802.561775 Eh
Sum of electronic and thermal Free Energies -802.622002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6072 0.5555 -0.9212 1.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9961 -101.9187 -100.5680 12.1511 6.1435 -2.0393

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