GENERAL INFO

Title: 000236927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClN
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: -939.260154991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5977 -0.2812 -0.0002 0.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5556 -85.2088 -86.2699 1.1329 -0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -939.260146914 Eh
Zero-point correction 0.177689 Eh
Thermal correction to Energy 0.189307 Eh
Thermal correction to Enthalpy 0.190251 Eh
Thermal correction to Gibbs Free Energy 0.139415 Eh
Sum of electronic and zero-point Energies -939.082458 Eh
Sum of electronic and thermal Energies -939.070840 Eh
Sum of electronic and thermal Enthalpies -939.069896 Eh
Sum of electronic and thermal Free Energies -939.120732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6204 0.2274 0.0002 0.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1410 -84.9861 -86.2701 -2.9558 0.0003 0.0005

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