GENERAL INFO

Title: 000055952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 F 3 N 2 O 2
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: -944.842762397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5668 2.9202 1.1700 5.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9569 -91.2181 -99.3823 6.0895 2.0784 -2.9469

JOB |

Energies

Energy Value Units
SCF Done: -944.842762142 Eh
Zero-point correction 0.180868 Eh
Thermal correction to Energy 0.195844 Eh
Thermal correction to Enthalpy 0.196788 Eh
Thermal correction to Gibbs Free Energy 0.138667 Eh
Sum of electronic and zero-point Energies -944.661894 Eh
Sum of electronic and thermal Energies -944.646918 Eh
Sum of electronic and thermal Enthalpies -944.645974 Eh
Sum of electronic and thermal Free Energies -944.704095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5600 -3.0204 0.9134 5.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2336 -91.9741 -98.7726 6.1162 -1.4091 3.6783

Report data Creative Commons License
This HTML file Creative Commons License