GENERAL INFO

Title: 000048212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1131.17801953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5811 0.1039 0.5680 3.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0791 -103.5301 -101.4869 -2.9495 3.4341 -5.3514

JOB |

Energies

Energy Value Units
SCF Done: -1131.17800152 Eh
Zero-point correction 0.258126 Eh
Thermal correction to Energy 0.275613 Eh
Thermal correction to Enthalpy 0.276557 Eh
Thermal correction to Gibbs Free Energy 0.209951 Eh
Sum of electronic and zero-point Energies -1130.919875 Eh
Sum of electronic and thermal Energies -1130.902388 Eh
Sum of electronic and thermal Enthalpies -1130.901444 Eh
Sum of electronic and thermal Free Energies -1130.968050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5502 -0.2222 -0.7128 3.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1476 -103.3291 -100.8671 2.7183 3.0979 5.6868

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