GENERAL INFO

Title: 000289472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN2
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: -994.508603827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1421 3.0510 0.2053 4.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8663 -78.8088 -93.3716 -6.8280 -0.9582 -2.1801

JOB |

Energies

Energy Value Units
SCF Done: -994.508610219 Eh
Zero-point correction 0.193128 Eh
Thermal correction to Energy 0.206235 Eh
Thermal correction to Enthalpy 0.207179 Eh
Thermal correction to Gibbs Free Energy 0.153153 Eh
Sum of electronic and zero-point Energies -994.315483 Eh
Sum of electronic and thermal Energies -994.302376 Eh
Sum of electronic and thermal Enthalpies -994.301431 Eh
Sum of electronic and thermal Free Energies -994.355457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8609 3.3192 0.1519 4.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1962 -78.3626 -93.2439 -6.6880 -1.1390 -2.3509

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