GENERAL INFO

Title: 000007548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 F 3 N 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: -854.672738889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9227 4.1324 -0.1356 5.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1229 -88.8800 -101.2731 -8.6281 -4.1561 -3.9552

JOB |

Energies

Energy Value Units
SCF Done: -854.672746867 Eh
Zero-point correction 0.197960 Eh
Thermal correction to Energy 0.212245 Eh
Thermal correction to Enthalpy 0.213189 Eh
Thermal correction to Gibbs Free Energy 0.154319 Eh
Sum of electronic and zero-point Energies -854.474786 Eh
Sum of electronic and thermal Energies -854.460502 Eh
Sum of electronic and thermal Enthalpies -854.459558 Eh
Sum of electronic and thermal Free Energies -854.518428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0256 4.0542 -0.2158 5.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6222 -87.3664 -101.9818 7.3663 -4.6940 3.2086

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