GENERAL INFO

Title: 000049096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 O 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: -1052.70267523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2544 -2.0339 2.3866 3.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3262 -88.5661 -88.4485 2.1533 13.4381 1.4423

JOB |

Energies

Energy Value Units
SCF Done: -1052.70262433 Eh
Zero-point correction 0.203749 Eh
Thermal correction to Energy 0.217981 Eh
Thermal correction to Enthalpy 0.218925 Eh
Thermal correction to Gibbs Free Energy 0.159124 Eh
Sum of electronic and zero-point Energies -1052.498875 Eh
Sum of electronic and thermal Energies -1052.484643 Eh
Sum of electronic and thermal Enthalpies -1052.483699 Eh
Sum of electronic and thermal Free Energies -1052.543500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1756 -1.8463 2.5721 3.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3544 -87.3122 -88.9096 3.9982 13.0017 1.3672

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