GENERAL INFO

Title: 000067582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 F 3 N 1 O 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: -813.275181209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3355 5.2434 -0.0025 5.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5964 -74.4643 -88.7495 -19.1370 -0.0062 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -813.275181694 Eh
Zero-point correction 0.140959 Eh
Thermal correction to Energy 0.151963 Eh
Thermal correction to Enthalpy 0.152907 Eh
Thermal correction to Gibbs Free Energy 0.103844 Eh
Sum of electronic and zero-point Energies -813.134222 Eh
Sum of electronic and thermal Energies -813.123219 Eh
Sum of electronic and thermal Enthalpies -813.122275 Eh
Sum of electronic and thermal Free Energies -813.171338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2827 -5.2566 -0.0013 5.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5951 -74.3147 -88.7494 -19.6284 0.0027 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License