GENERAL INFO

Title: 000100400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 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: -1402.20951079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5535 -0.0159 -0.0439 1.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7840 -113.4511 -98.7553 0.0669 0.2088 -0.9487

JOB |

Energies

Energy Value Units
SCF Done: -1402.20951306 Eh
Zero-point correction 0.236552 Eh
Thermal correction to Energy 0.250958 Eh
Thermal correction to Enthalpy 0.251902 Eh
Thermal correction to Gibbs Free Energy 0.192476 Eh
Sum of electronic and zero-point Energies -1401.972961 Eh
Sum of electronic and thermal Energies -1401.958555 Eh
Sum of electronic and thermal Enthalpies -1401.957611 Eh
Sum of electronic and thermal Free Energies -1402.017038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5535 0.0119 0.0469 1.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2065 -113.4418 -98.7640 -0.0393 -0.2302 -1.0206

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