GENERAL INFO

Title: 000145469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -977.519586135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8866 2.9315 0.2373 9.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7041 -79.0481 -86.6362 -7.8753 -0.7453 0.3341

JOB |

Energies

Energy Value Units
SCF Done: -977.519599728 Eh
Zero-point correction 0.198271 Eh
Thermal correction to Energy 0.211678 Eh
Thermal correction to Enthalpy 0.212622 Eh
Thermal correction to Gibbs Free Energy 0.156963 Eh
Sum of electronic and zero-point Energies -977.321329 Eh
Sum of electronic and thermal Energies -977.307922 Eh
Sum of electronic and thermal Enthalpies -977.306977 Eh
Sum of electronic and thermal Free Energies -977.362636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7910 -3.2160 0.0056 9.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4502 -79.9482 -86.6455 7.5181 -0.0612 0.0109

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