GENERAL INFO

Title: 000023627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -941.587834991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5086 -0.6015 1.2371 2.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2560 -78.2011 -85.3741 3.3156 -5.4107 1.7562

JOB |

Energies

Energy Value Units
SCF Done: -941.587839679 Eh
Zero-point correction 0.223565 Eh
Thermal correction to Energy 0.236026 Eh
Thermal correction to Enthalpy 0.236970 Eh
Thermal correction to Gibbs Free Energy 0.182106 Eh
Sum of electronic and zero-point Energies -941.364274 Eh
Sum of electronic and thermal Energies -941.351814 Eh
Sum of electronic and thermal Enthalpies -941.350870 Eh
Sum of electronic and thermal Free Energies -941.405734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5512 0.5046 1.1924 2.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2758 -77.9563 -85.1565 1.9684 4.3275 -1.4663

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