GENERAL INFO

Title: 000028605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22951
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: -1131.20080568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9911 -0.5833 -1.5856 1.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6747 -98.7755 -107.6138 3.8664 -7.2584 -0.5547

JOB |

Energies

Energy Value Units
SCF Done: -1131.20083096 Eh
Zero-point correction 0.256965 Eh
Thermal correction to Energy 0.274843 Eh
Thermal correction to Enthalpy 0.275787 Eh
Thermal correction to Gibbs Free Energy 0.210102 Eh
Sum of electronic and zero-point Energies -1130.943866 Eh
Sum of electronic and thermal Energies -1130.925988 Eh
Sum of electronic and thermal Enthalpies -1130.925043 Eh
Sum of electronic and thermal Free Energies -1130.990729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0060 0.4754 -1.6126 1.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7814 -97.8560 -107.4066 5.3832 7.5034 0.8107

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