GENERAL INFO

Title: 000179737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -977.554802169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4449 -2.0442 0.0243 2.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2653 -78.2380 -87.2005 -2.6531 -0.1570 0.0617

JOB |

Energies

Energy Value Units
SCF Done: -977.554770055 Eh
Zero-point correction 0.198892 Eh
Thermal correction to Energy 0.211820 Eh
Thermal correction to Enthalpy 0.212764 Eh
Thermal correction to Gibbs Free Energy 0.158933 Eh
Sum of electronic and zero-point Energies -977.355878 Eh
Sum of electronic and thermal Energies -977.342950 Eh
Sum of electronic and thermal Enthalpies -977.342006 Eh
Sum of electronic and thermal Free Energies -977.395837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6100 2.0015 -0.0046 2.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4782 -78.1924 -87.2080 -3.6894 0.0139 -0.0037

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