GENERAL INFO

Title: 000136234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 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: -448.841112135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7726 -0.0055 -0.0461 1.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5161 -51.9882 -61.7706 0.0207 0.1334 0.0146

JOB |

Energies

Energy Value Units
SCF Done: -448.841111463 Eh
Zero-point correction 0.171538 Eh
Thermal correction to Energy 0.182529 Eh
Thermal correction to Enthalpy 0.183473 Eh
Thermal correction to Gibbs Free Energy 0.133068 Eh
Sum of electronic and zero-point Energies -448.669574 Eh
Sum of electronic and thermal Energies -448.658583 Eh
Sum of electronic and thermal Enthalpies -448.657638 Eh
Sum of electronic and thermal Free Energies -448.708043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7720 0.0058 0.0648 1.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4410 -51.9881 -61.7677 -0.0197 -0.1567 0.0030

Report data Creative Commons License
This HTML file Creative Commons License