GENERAL INFO

Title: 000215891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8F3NO3
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: -1078.90779097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7002 -0.4874 -0.1090 4.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1243 -108.4638 -110.9027 13.4706 8.8271 7.4397

JOB |

Energies

Energy Value Units
SCF Done: -1078.90781004 Eh
Zero-point correction 0.186136 Eh
Thermal correction to Energy 0.203252 Eh
Thermal correction to Enthalpy 0.204196 Eh
Thermal correction to Gibbs Free Energy 0.136672 Eh
Sum of electronic and zero-point Energies -1078.721674 Eh
Sum of electronic and thermal Energies -1078.704558 Eh
Sum of electronic and thermal Enthalpies -1078.703614 Eh
Sum of electronic and thermal Free Energies -1078.771138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7250 -0.1109 -0.0614 4.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8351 -99.8537 -117.0640 -15.4304 -0.3605 -0.1511

Report data Creative Commons License
This HTML file Creative Commons License