GENERAL INFO

Title: 000060260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 N 2 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: -1186.44265042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4494 -3.3187 1.4196 3.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6495 -103.4190 -113.3930 -17.2564 5.3338 1.9443

JOB |

Energies

Energy Value Units
SCF Done: -1186.44265891 Eh
Zero-point correction 0.274616 Eh
Thermal correction to Energy 0.293036 Eh
Thermal correction to Enthalpy 0.293981 Eh
Thermal correction to Gibbs Free Energy 0.224429 Eh
Sum of electronic and zero-point Energies -1186.168043 Eh
Sum of electronic and thermal Energies -1186.149622 Eh
Sum of electronic and thermal Enthalpies -1186.148678 Eh
Sum of electronic and thermal Free Energies -1186.218230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4081 -2.9588 2.0959 3.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7303 -103.2983 -113.7860 -15.8278 9.2283 -0.1791

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