GENERAL INFO

Title: 000013470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1211.57071482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5136 1.5054 -0.8915 3.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2968 -120.4869 -125.8754 10.4925 -0.0808 1.1642

JOB |

Energies

Energy Value Units
SCF Done: -1211.57063692 Eh
Zero-point correction 0.328262 Eh
Thermal correction to Energy 0.347863 Eh
Thermal correction to Enthalpy 0.348807 Eh
Thermal correction to Gibbs Free Energy 0.277559 Eh
Sum of electronic and zero-point Energies -1211.242375 Eh
Sum of electronic and thermal Energies -1211.222774 Eh
Sum of electronic and thermal Enthalpies -1211.221830 Eh
Sum of electronic and thermal Free Energies -1211.293078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0300 -0.3206 -0.3132 3.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6045 -111.9167 -125.6918 6.8357 -0.0587 0.0316

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