GENERAL INFO

Title: 000297610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN
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: -901.158268876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9611 0.0000 0.0019 4.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3410 -67.0505 -82.4222 -0.0001 -0.0064 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -901.158268875 Eh
Zero-point correction 0.172718 Eh
Thermal correction to Energy 0.183092 Eh
Thermal correction to Enthalpy 0.184037 Eh
Thermal correction to Gibbs Free Energy 0.135974 Eh
Sum of electronic and zero-point Energies -900.985551 Eh
Sum of electronic and thermal Energies -900.975176 Eh
Sum of electronic and thermal Enthalpies -900.974232 Eh
Sum of electronic and thermal Free Energies -901.022295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9611 0.0000 0.0015 4.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2383 -67.0505 -82.4222 0.0000 0.0065 0.0000

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