GENERAL INFO

Title: 000107335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 N 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: -1108.67783222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1129 -5.4192 -0.2267 6.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8588 -116.6518 -103.2752 5.9817 2.5553 6.2444

JOB |

Energies

Energy Value Units
SCF Done: -1108.67780814 Eh
Zero-point correction 0.210992 Eh
Thermal correction to Energy 0.226247 Eh
Thermal correction to Enthalpy 0.227192 Eh
Thermal correction to Gibbs Free Energy 0.165666 Eh
Sum of electronic and zero-point Energies -1108.466816 Eh
Sum of electronic and thermal Energies -1108.451561 Eh
Sum of electronic and thermal Enthalpies -1108.450617 Eh
Sum of electronic and thermal Free Energies -1108.512142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1588 -4.3277 -3.2251 6.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3554 -102.8477 -116.2665 -6.4504 1.0782 -7.8238

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