GENERAL INFO

Title: 000163624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100939
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: -1055.79700950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6979 -0.1077 1.0667 1.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0812 -98.6623 -101.0204 9.1502 -1.8158 -0.2057

JOB |

Energies

Energy Value Units
SCF Done: -1055.79699289 Eh
Zero-point correction 0.240847 Eh
Thermal correction to Energy 0.255154 Eh
Thermal correction to Enthalpy 0.256098 Eh
Thermal correction to Gibbs Free Energy 0.196191 Eh
Sum of electronic and zero-point Energies -1055.556146 Eh
Sum of electronic and thermal Energies -1055.541839 Eh
Sum of electronic and thermal Enthalpies -1055.540895 Eh
Sum of electronic and thermal Free Energies -1055.600802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7430 0.3419 0.9834 1.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7479 -98.1863 -101.1159 9.7997 0.0845 -0.2213

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