GENERAL INFO

Title: 000245203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12F3N3
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: -1041.36762550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0052 -2.1140 0.8872 3.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9568 -120.6894 -117.7879 -19.6538 0.5082 -4.4215

JOB |

Energies

Energy Value Units
SCF Done: -1041.36760006 Eh
Zero-point correction 0.243672 Eh
Thermal correction to Energy 0.261033 Eh
Thermal correction to Enthalpy 0.261977 Eh
Thermal correction to Gibbs Free Energy 0.194897 Eh
Sum of electronic and zero-point Energies -1041.123928 Eh
Sum of electronic and thermal Energies -1041.106567 Eh
Sum of electronic and thermal Enthalpies -1041.105623 Eh
Sum of electronic and thermal Free Energies -1041.172703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2712 -1.7693 -0.9944 3.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8868 -114.7328 -117.5936 14.4598 1.0689 4.3510

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