GENERAL INFO

Title: 000100861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81204
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: -1108.95527605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4345 1.5938 -0.4299 6.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5268 -104.8442 -101.7666 -13.1564 -2.7006 1.2501

JOB |

Energies

Energy Value Units
SCF Done: -1108.95529091 Eh
Zero-point correction 0.226267 Eh
Thermal correction to Energy 0.241656 Eh
Thermal correction to Enthalpy 0.242601 Eh
Thermal correction to Gibbs Free Energy 0.182258 Eh
Sum of electronic and zero-point Energies -1108.729024 Eh
Sum of electronic and thermal Energies -1108.713634 Eh
Sum of electronic and thermal Enthalpies -1108.712690 Eh
Sum of electronic and thermal Free Energies -1108.773033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4899 1.2954 0.5746 6.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7735 -103.5043 -101.8810 12.5777 -2.0440 -1.6706

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