GENERAL INFO

Title: 000242360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO2
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: -1129.99388564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8867 -1.8224 -1.9729 4.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9890 -99.1641 -96.9249 3.3475 -1.4116 0.9341

JOB |

Energies

Energy Value Units
SCF Done: -1129.99385768 Eh
Zero-point correction 0.237751 Eh
Thermal correction to Energy 0.252870 Eh
Thermal correction to Enthalpy 0.253814 Eh
Thermal correction to Gibbs Free Energy 0.193857 Eh
Sum of electronic and zero-point Energies -1129.756107 Eh
Sum of electronic and thermal Energies -1129.740988 Eh
Sum of electronic and thermal Enthalpies -1129.740043 Eh
Sum of electronic and thermal Free Energies -1129.800001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9751 -1.0186 2.3413 4.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2451 -99.1860 -96.4486 -3.4565 1.6138 0.2667

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