GENERAL INFO

Title: 000182141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14F3N3
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: -852.276623466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8019 -0.3901 1.9862 7.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9268 -77.4734 -98.1502 3.8457 1.5424 0.5155

JOB |

Energies

Energy Value Units
SCF Done: -852.276624374 Eh
Zero-point correction 0.234543 Eh
Thermal correction to Energy 0.251524 Eh
Thermal correction to Enthalpy 0.252469 Eh
Thermal correction to Gibbs Free Energy 0.189135 Eh
Sum of electronic and zero-point Energies -852.042082 Eh
Sum of electronic and thermal Energies -852.025100 Eh
Sum of electronic and thermal Enthalpies -852.024156 Eh
Sum of electronic and thermal Free Energies -852.087490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9944 0.1554 -1.1881 7.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0087 -77.5482 -97.8128 -1.9915 -2.2710 3.0694

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