GENERAL INFO

Title: 000175483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 1 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: -1055.80280264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0239 -1.4965 -0.4457 3.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4387 -101.4522 -104.9490 -11.2365 -0.3486 -2.4262

JOB |

Energies

Energy Value Units
SCF Done: -1055.80285094 Eh
Zero-point correction 0.240180 Eh
Thermal correction to Energy 0.254939 Eh
Thermal correction to Enthalpy 0.255883 Eh
Thermal correction to Gibbs Free Energy 0.196476 Eh
Sum of electronic and zero-point Energies -1055.562671 Eh
Sum of electronic and thermal Energies -1055.547912 Eh
Sum of electronic and thermal Enthalpies -1055.546968 Eh
Sum of electronic and thermal Free Energies -1055.606375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9797 -1.5926 0.4078 3.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5242 -100.4113 -104.6749 11.3272 0.1905 2.3027

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