GENERAL INFO

Title: 000113593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87524
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: -1055.79674448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7281 0.8473 1.2078 2.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0100 -99.7207 -101.0648 17.1015 -3.5306 1.7264

JOB |

Energies

Energy Value Units
SCF Done: -1055.79676976 Eh
Zero-point correction 0.240543 Eh
Thermal correction to Energy 0.255022 Eh
Thermal correction to Enthalpy 0.255966 Eh
Thermal correction to Gibbs Free Energy 0.193383 Eh
Sum of electronic and zero-point Energies -1055.556226 Eh
Sum of electronic and thermal Energies -1055.541748 Eh
Sum of electronic and thermal Enthalpies -1055.540804 Eh
Sum of electronic and thermal Free Energies -1055.603387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7664 -0.5879 1.3030 2.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3390 -96.5604 -100.8098 16.9365 2.6658 -1.4903

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