GENERAL INFO

Title: 000206192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O
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: -1030.40447778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5651 -2.1057 -0.8191 2.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8074 -81.5011 -90.9567 10.3666 4.1757 4.7235

JOB |

Energies

Energy Value Units
SCF Done: -1030.40450019 Eh
Zero-point correction 0.171490 Eh
Thermal correction to Energy 0.182736 Eh
Thermal correction to Enthalpy 0.183680 Eh
Thermal correction to Gibbs Free Energy 0.132587 Eh
Sum of electronic and zero-point Energies -1030.233010 Eh
Sum of electronic and thermal Energies -1030.221764 Eh
Sum of electronic and thermal Enthalpies -1030.220820 Eh
Sum of electronic and thermal Free Energies -1030.271913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5324 2.2672 0.0110 2.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6647 -79.0606 -92.9057 11.8484 0.0391 0.0038

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