GENERAL INFO

Title: 000048136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1212.78648866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0888 2.7090 -0.3830 2.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2006 -143.3944 -127.2324 1.4734 -4.0392 -1.7934

JOB |

Energies

Energy Value Units
SCF Done: -1212.78651212 Eh
Zero-point correction 0.353130 Eh
Thermal correction to Energy 0.373013 Eh
Thermal correction to Enthalpy 0.373957 Eh
Thermal correction to Gibbs Free Energy 0.298321 Eh
Sum of electronic and zero-point Energies -1212.433382 Eh
Sum of electronic and thermal Energies -1212.413500 Eh
Sum of electronic and thermal Enthalpies -1212.412555 Eh
Sum of electronic and thermal Free Energies -1212.488191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1557 -2.7061 -0.3838 2.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1927 -141.0619 -127.3245 2.0913 3.8818 2.0882

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