GENERAL INFO

Title: 000033061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 2 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: -1108.88666781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4983 2.0803 -1.4718 7.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8335 -103.0346 -107.1330 5.3438 -2.6412 2.2697

JOB |

Energies

Energy Value Units
SCF Done: -1108.88660388 Eh
Zero-point correction 0.227103 Eh
Thermal correction to Energy 0.241843 Eh
Thermal correction to Enthalpy 0.242787 Eh
Thermal correction to Gibbs Free Energy 0.182558 Eh
Sum of electronic and zero-point Energies -1108.659501 Eh
Sum of electronic and thermal Energies -1108.644761 Eh
Sum of electronic and thermal Enthalpies -1108.643816 Eh
Sum of electronic and thermal Free Energies -1108.704046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1762 -3.3497 -0.0435 7.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8565 -107.3383 -102.6225 8.1558 0.3263 0.1175

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