GENERAL INFO

Title: 000022492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1134.32241641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8615 -0.0052 -0.1797 0.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7125 -114.3837 -115.9356 -0.7238 -1.7877 0.0198

JOB |

Energies

Energy Value Units
SCF Done: -1134.32240012 Eh
Zero-point correction 0.298082 Eh
Thermal correction to Energy 0.314312 Eh
Thermal correction to Enthalpy 0.315256 Eh
Thermal correction to Gibbs Free Energy 0.254648 Eh
Sum of electronic and zero-point Energies -1134.024318 Eh
Sum of electronic and thermal Energies -1134.008088 Eh
Sum of electronic and thermal Enthalpies -1134.007144 Eh
Sum of electronic and thermal Free Energies -1134.067752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8611 0.0251 0.1809 0.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8177 -114.4223 -115.9394 0.4996 1.7877 -0.0492

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