GENERAL INFO

Title: 000175484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105560
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: -1055.80321641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7077 0.1112 -0.0740 1.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6581 -94.4138 -101.9137 10.1510 0.7956 5.7696

JOB |

Energies

Energy Value Units
SCF Done: -1055.80322133 Eh
Zero-point correction 0.240384 Eh
Thermal correction to Energy 0.255035 Eh
Thermal correction to Enthalpy 0.255979 Eh
Thermal correction to Gibbs Free Energy 0.197313 Eh
Sum of electronic and zero-point Energies -1055.562837 Eh
Sum of electronic and thermal Energies -1055.548187 Eh
Sum of electronic and thermal Enthalpies -1055.547242 Eh
Sum of electronic and thermal Free Energies -1055.605908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7038 0.1627 0.0742 1.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6718 -93.7656 -101.9469 -9.3777 0.6068 -5.7618

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