GENERAL INFO

Title: 000257245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12F3N
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: -741.669582783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8839 1.4396 -0.8901 1.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2749 -74.1197 -85.1815 2.5677 -1.4458 -10.4665

JOB |

Energies

Energy Value Units
SCF Done: -741.669559249 Eh
Zero-point correction 0.203565 Eh
Thermal correction to Energy 0.217128 Eh
Thermal correction to Enthalpy 0.218072 Eh
Thermal correction to Gibbs Free Energy 0.161712 Eh
Sum of electronic and zero-point Energies -741.465994 Eh
Sum of electronic and thermal Energies -741.452431 Eh
Sum of electronic and thermal Enthalpies -741.451487 Eh
Sum of electronic and thermal Free Energies -741.507848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8800 -1.4777 -0.8291 1.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5460 -73.0247 -86.1403 2.8713 1.4915 9.9374

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