GENERAL INFO

Title: 000137434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2
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: -918.397800498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0201 0.8758 -1.1064 3.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2625 -79.1424 -78.4171 -1.8728 -2.2877 2.0052

JOB |

Energies

Energy Value Units
SCF Done: -918.397842080 Eh
Zero-point correction 0.181385 Eh
Thermal correction to Energy 0.193841 Eh
Thermal correction to Enthalpy 0.194785 Eh
Thermal correction to Gibbs Free Energy 0.141485 Eh
Sum of electronic and zero-point Energies -918.216457 Eh
Sum of electronic and thermal Energies -918.204001 Eh
Sum of electronic and thermal Enthalpies -918.203057 Eh
Sum of electronic and thermal Free Energies -918.256357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0143 -0.4445 -1.3525 3.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9000 -77.4532 -80.3477 -1.2633 0.7358 -1.2629

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