GENERAL INFO

Title: 000176474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106790
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: -1131.16079688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9352 5.1769 -1.1039 6.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3068 -103.7566 -94.9147 7.0454 -0.3482 2.2232

JOB |

Energies

Energy Value Units
SCF Done: -1131.16076930 Eh
Zero-point correction 0.257931 Eh
Thermal correction to Energy 0.274915 Eh
Thermal correction to Enthalpy 0.275860 Eh
Thermal correction to Gibbs Free Energy 0.211019 Eh
Sum of electronic and zero-point Energies -1130.902838 Eh
Sum of electronic and thermal Energies -1130.885854 Eh
Sum of electronic and thermal Enthalpies -1130.884910 Eh
Sum of electronic and thermal Free Energies -1130.949750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8621 4.5628 0.9465 6.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9678 -107.7606 -95.4629 -4.0285 -0.5198 -4.0401

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