GENERAL INFO

Title: 000076820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 1 F 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: -1277.34633493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2719 1.1537 -0.1634 1.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4849 -129.9586 -106.4500 6.0658 2.6056 5.1083

JOB |

Energies

Energy Value Units
SCF Done: -1277.34626212 Eh
Zero-point correction 0.264171 Eh
Thermal correction to Energy 0.281936 Eh
Thermal correction to Enthalpy 0.282881 Eh
Thermal correction to Gibbs Free Energy 0.214558 Eh
Sum of electronic and zero-point Energies -1277.082091 Eh
Sum of electronic and thermal Energies -1277.064326 Eh
Sum of electronic and thermal Enthalpies -1277.063382 Eh
Sum of electronic and thermal Free Energies -1277.131704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9109 -1.4511 0.2022 1.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5537 -128.3708 -106.8754 -0.3071 -0.2889 6.4672

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