GENERAL INFO

Title: 000003128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -903.565103466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4708 1.0068 0.0205 2.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1817 -74.0481 -81.3186 4.3305 3.2650 2.4316

JOB |

Energies

Energy Value Units
SCF Done: -903.565065356 Eh
Zero-point correction 0.216264 Eh
Thermal correction to Energy 0.229044 Eh
Thermal correction to Enthalpy 0.229988 Eh
Thermal correction to Gibbs Free Energy 0.175844 Eh
Sum of electronic and zero-point Energies -903.348802 Eh
Sum of electronic and thermal Energies -903.336021 Eh
Sum of electronic and thermal Enthalpies -903.335077 Eh
Sum of electronic and thermal Free Energies -903.389221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4797 -0.9610 -0.2137 2.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8660 -73.3716 -81.9508 5.3823 -1.5702 -0.1449

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