GENERAL INFO

Title: 000097939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1054.80059362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4916 -4.2732 1.4948 4.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3760 -110.6049 -88.4767 -19.5859 -1.4413 1.0045

JOB |

Energies

Energy Value Units
SCF Done: -1054.80051053 Eh
Zero-point correction 0.230274 Eh
Thermal correction to Energy 0.246054 Eh
Thermal correction to Enthalpy 0.246998 Eh
Thermal correction to Gibbs Free Energy 0.183919 Eh
Sum of electronic and zero-point Energies -1054.570236 Eh
Sum of electronic and thermal Energies -1054.554457 Eh
Sum of electronic and thermal Enthalpies -1054.553512 Eh
Sum of electronic and thermal Free Energies -1054.616591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9730 -3.9246 2.0939 4.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2144 -113.3799 -89.4747 -20.3345 3.3776 5.8413

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