GENERAL INFO

Title: 000081012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 O 1
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: -938.281327549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7780 1.3079 3.8481 4.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6691 -75.8080 -83.8649 -1.2244 6.1132 -0.0937

JOB |

Energies

Energy Value Units
SCF Done: -938.281341566 Eh
Zero-point correction 0.169939 Eh
Thermal correction to Energy 0.182041 Eh
Thermal correction to Enthalpy 0.182985 Eh
Thermal correction to Gibbs Free Energy 0.131041 Eh
Sum of electronic and zero-point Energies -938.111403 Eh
Sum of electronic and thermal Energies -938.099301 Eh
Sum of electronic and thermal Enthalpies -938.098356 Eh
Sum of electronic and thermal Free Energies -938.150301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6781 0.3629 4.0663 4.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1419 -77.3150 -83.4380 -3.2994 -4.1256 -3.8859

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