GENERAL INFO

Title: 000209671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122790
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: -903.574388399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0906 -2.0590 -0.9800 3.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6122 -76.6593 -83.5385 -4.3765 4.3852 -1.1393

JOB |

Energies

Energy Value Units
SCF Done: -903.574381203 Eh
Zero-point correction 0.216137 Eh
Thermal correction to Energy 0.229021 Eh
Thermal correction to Enthalpy 0.229965 Eh
Thermal correction to Gibbs Free Energy 0.176504 Eh
Sum of electronic and zero-point Energies -903.358244 Eh
Sum of electronic and thermal Energies -903.345360 Eh
Sum of electronic and thermal Enthalpies -903.344416 Eh
Sum of electronic and thermal Free Energies -903.397877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3313 1.6699 -1.1607 3.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3707 -74.6008 -83.5333 -3.6692 -4.2143 1.3059

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