GENERAL INFO

Title: 000015897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 3 N 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: -741.694394393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4124 -2.2932 -0.6152 4.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0755 -77.2147 -83.4409 -3.2966 9.7418 -4.1796

JOB |

Energies

Energy Value Units
SCF Done: -741.694367773 Eh
Zero-point correction 0.201477 Eh
Thermal correction to Energy 0.214648 Eh
Thermal correction to Enthalpy 0.215592 Eh
Thermal correction to Gibbs Free Energy 0.161175 Eh
Sum of electronic and zero-point Energies -741.492891 Eh
Sum of electronic and thermal Energies -741.479720 Eh
Sum of electronic and thermal Enthalpies -741.478776 Eh
Sum of electronic and thermal Free Energies -741.533193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4317 2.1225 0.9998 4.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5053 -75.5186 -84.3204 4.0060 -8.8312 -3.3258

Report data Creative Commons License
This HTML file Creative Commons License