GENERAL INFO

Title: 000021961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 1 Br 1 F 10
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: -1506.18523646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2178 0.8468 -0.1113 0.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1209 -151.0643 -142.8531 -2.8132 -2.1010 -0.9669

JOB |

Energies

Energy Value Units
SCF Done: -1506.18521059 Eh
Zero-point correction 0.113216 Eh
Thermal correction to Energy 0.134792 Eh
Thermal correction to Enthalpy 0.135736 Eh
Thermal correction to Gibbs Free Energy 0.060326 Eh
Sum of electronic and zero-point Energies -1506.071995 Eh
Sum of electronic and thermal Energies -1506.050419 Eh
Sum of electronic and thermal Enthalpies -1506.049475 Eh
Sum of electronic and thermal Free Energies -1506.124885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2274 0.3099 0.7930 0.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3400 -145.6640 -147.9574 3.0007 1.5442 -4.1948

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